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Showing metabocard for 2,2,2-Trifluoro-N-(2-nitrophenyl)acetamide (HMDB0247856)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:00:35 UTC
Update Date2021-09-26 22:57:46 UTC
HMDB IDHMDB0247856
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,2,2-Trifluoro-N-(2-nitrophenyl)acetamide
Description2,2,2-Trifluoro-N-(2-nitrophenyl)acetamide, also known as 2-nitrotrifluoroacetanilide, belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group. Based on a literature review very few articles have been published on 2,2,2-Trifluoro-N-(2-nitrophenyl)acetamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,2,2-trifluoro-n-(2-nitrophenyl)acetamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,2,2-Trifluoro-N-(2-nitrophenyl)acetamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0247856 (2,2,2-Trifluoro-N-(2-nitrophenyl)acetamide)


  Mrv1652309112103002D          

 16 16  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  CHG  2  14   1  16  -1
M  END
Download

3D MOL for HMDB0247856 (2,2,2-Trifluoro-N-(2-nitrophenyl)acetamide)

HMDB0247856
     RDKit          3D
2,2,2-Trifluoro-N-(2-nitrophenyl)acetamide
 21 21  0  0  0  0  0  0  0  0999 V2000
    1.7829   -2.2008   -0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321   -0.9892    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0943    0.0754    0.0324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3028   -0.0528    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171   -1.3020    0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876   -1.4492    0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0394   -0.3032    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4718    0.9426   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0786    1.0989   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820    2.4050   -0.1901 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.2972    3.3421    0.2957 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5795    2.8217   -0.7530 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.4972   -0.6320    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131   -1.8045    0.0841 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794   -0.0379   -1.1950 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8047    0.2249    1.0744 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4910    1.0706    0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3521   -2.2115    0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7463   -2.4356    0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1301   -0.4133    0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0692    1.8511   -0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  2 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  9  4  1  0
  3 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
M  CHG  2  10   1  12  -1
M  END
Download

3D SDF for HMDB0247856 (2,2,2-Trifluoro-N-(2-nitrophenyl)acetamide)


  Mrv1652309112103002D          

 16 16  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  CHG  2  14   1  16  -1
M  END
> <DATABASE_ID>
HMDB0247856

> <DATABASE_NAME>
hmdb

> <SMILES>
[O-][N+](=O)C1=CC=CC=C1NC(=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C8H5F3N2O3/c9-8(10,11)7(14)12-5-3-1-2-4-6(5)13(15)16/h1-4H,(H,12,14)

> <INCHI_KEY>
RDHSJZAEIBUROF-UHFFFAOYSA-N

> <FORMULA>
C8H5F3N2O3

> <MOLECULAR_WEIGHT>
234.134

> <EXACT_MASS>
234.025226518

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
17.067800992736352

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2,2-trifluoro-N-(2-nitrophenyl)acetamide

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.283269011

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.253787917391803

> <JCHEM_PKA_STRONGEST_BASIC>
-9.284255923760416

> <JCHEM_POLAR_SURFACE_AREA>
72.24

> <JCHEM_REFRACTIVITY>
48.2517

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2,2-trifluoro-N-(2-nitrophenyl)acetamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0247856 (2,2,2-Trifluoro-N-(2-nitrophenyl)acetamide)

HMDB0247856
     RDKit          3D
2,2,2-Trifluoro-N-(2-nitrophenyl)acetamide
 21 21  0  0  0  0  0  0  0  0999 V2000
    1.7829   -2.2008   -0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321   -0.9892    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0943    0.0754    0.0324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3028   -0.0528    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171   -1.3020    0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876   -1.4492    0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0394   -0.3032    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4718    0.9426   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0786    1.0989   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820    2.4050   -0.1901 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.2972    3.3421    0.2957 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5795    2.8217   -0.7530 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.4972   -0.6320    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131   -1.8045    0.0841 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794   -0.0379   -1.1950 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8047    0.2249    1.0744 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4910    1.0706    0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3521   -2.2115    0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7463   -2.4356    0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1301   -0.4133    0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0692    1.8511   -0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  2 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  9  4  1  0
  3 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
M  CHG  2  10   1  12  -1
M  END
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PDB for HMDB0247856 (2,2,2-Trifluoro-N-(2-nitrophenyl)acetamide)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   11  F   UNK     0       2.667   7.700   0.000  0.00  0.00           F+0
HETATM   12  F   UNK     0       4.207   6.160   0.000  0.00  0.00           F+0
HETATM   13  F   UNK     0       1.127   6.160   0.000  0.00  0.00           F+0
HETATM   14  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+1
HETATM   15  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O-1
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   14                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14    4   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END
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3D PDB for HMDB0247856 (2,2,2-Trifluoro-N-(2-nitrophenyl)acetamide)

COMPND    HMDB0247856
HETATM    1  O1  UNL     1       1.783  -2.201  -0.002  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.032  -0.989   0.024  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.094   0.075   0.032  1.00  0.00           N  
HETATM    4  C2  UNL     1      -0.303  -0.053   0.012  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.917  -1.302   0.116  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.288  -1.449   0.134  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.039  -0.303   0.045  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.472   0.943  -0.059  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.079   1.099  -0.079  1.00  0.00           C  
HETATM   10  N2  UNL     1      -0.582   2.405  -0.190  1.00  0.00           N1+
HETATM   11  O2  UNL     1      -1.297   3.342   0.296  1.00  0.00           O  
HETATM   12  O3  UNL     1       0.580   2.822  -0.753  1.00  0.00           O1-
HETATM   13  C8  UNL     1       3.497  -0.632   0.048  1.00  0.00           C  
HETATM   14  F1  UNL     1       4.213  -1.804   0.084  1.00  0.00           F  
HETATM   15  F2  UNL     1       3.779  -0.038  -1.195  1.00  0.00           F  
HETATM   16  F3  UNL     1       3.805   0.225   1.074  1.00  0.00           F  
HETATM   17  H1  UNL     1       1.491   1.071   0.078  1.00  0.00           H  
HETATM   18  H2  UNL     1      -0.352  -2.212   0.191  1.00  0.00           H  
HETATM   19  H3  UNL     1      -2.746  -2.436   0.215  1.00  0.00           H  
HETATM   20  H4  UNL     1      -4.130  -0.413   0.059  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.069   1.851  -0.131  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4   17
CONECT    4    5    5    9
CONECT    5    6   18
CONECT    6    7    7   19
CONECT    7    8   20
CONECT    8    9    9   21
CONECT    9   10
CONECT   10   11   11   12
CONECT   13   14   15   16
END
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SMILES for HMDB0247856 (2,2,2-Trifluoro-N-(2-nitrophenyl)acetamide)

[O-][N+](=O)C1=CC=CC=C1NC(=O)C(F)(F)F
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INCHI for HMDB0247856 (2,2,2-Trifluoro-N-(2-nitrophenyl)acetamide)

InChI=1S/C8H5F3N2O3/c9-8(10,11)7(14)12-5-3-1-2-4-6(5)13(15)16/h1-4H,(H,12,14)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-NitrotrifluoroacetanilideHMDB
O-NitrotrifluoroacetanilideHMDB
Chemical FormulaC8H5F3N2O3
Average Molecular Weight234.134
Monoisotopic Molecular Weight234.025226518
IUPAC Name2,2,2-trifluoro-N-(2-nitrophenyl)acetamide
Traditional Name2,2,2-trifluoro-N-(2-nitrophenyl)acetamide
CAS Registry NumberNot Available
SMILES
[O-][N+](=O)C1=CC=CC=C1NC(=O)C(F)(F)F
InChI Identifier
InChI=1S/C8H5F3N2O3/c9-8(10,11)7(14)12-5-3-1-2-4-6(5)13(15)16/h1-4H,(H,12,14)
InChI KeyRDHSJZAEIBUROF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNitrobenzenes
Direct ParentNitrobenzenes
Alternative Parents
Substituents
  • Nitrobenzene
  • Anilide
  • Nitroaromatic compound
  • N-arylamide
  • Carboxamide group
  • C-nitro compound
  • Secondary carboxylic acid amide
  • Organic nitro compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Carboxylic acid derivative
  • Organic oxoazanium
  • Hydrocarbon derivative
  • Carbonyl group
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organic oxygen compound
  • Organohalogen compound
  • Organic nitrogen compound
  • Alkyl halide
  • Alkyl fluoride
  • Organic salt
  • Organic oxide
  • Organic cation
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.2ALOGPS
logP2.28ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)9.25ChemAxon
pKa (Strongest Basic)-9.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.24 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity48.25 m³·mol⁻¹ChemAxon
Polarizability17.07 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+142.65330932474
DeepCCS[M-H]-140.330932474
DeepCCS[M-2H]-174.49930932474
DeepCCS[M+Na]+148.77130932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202214.49 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20220.85 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1964.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid486.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid146.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid306.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid120.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid530.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid734.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)240.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1221.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid396.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1248.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid467.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid402.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate538.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA352.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water119.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,2,2-Trifluoro-N-(2-nitrophenyl)acetamide[O-][N+](=O)C1=CC=CC=C1NC(=O)C(F)(F)F1838.4Standard polar33892256
2,2,2-Trifluoro-N-(2-nitrophenyl)acetamide[O-][N+](=O)C1=CC=CC=C1NC(=O)C(F)(F)F1396.8Standard non polar33892256
2,2,2-Trifluoro-N-(2-nitrophenyl)acetamide[O-][N+](=O)C1=CC=CC=C1NC(=O)C(F)(F)F1310.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,2,2-Trifluoro-N-(2-nitrophenyl)acetamide,1TMS,isomer #1C[Si](C)(C)N(C(=O)C(F)(F)F)C1=CC=CC=C1[N+](=O)[O-]1434.9Semi standard non polar33892256
2,2,2-Trifluoro-N-(2-nitrophenyl)acetamide,1TMS,isomer #1C[Si](C)(C)N(C(=O)C(F)(F)F)C1=CC=CC=C1[N+](=O)[O-]1510.7Standard non polar33892256
2,2,2-Trifluoro-N-(2-nitrophenyl)acetamide,1TMS,isomer #1C[Si](C)(C)N(C(=O)C(F)(F)F)C1=CC=CC=C1[N+](=O)[O-]1732.1Standard polar33892256
2,2,2-Trifluoro-N-(2-nitrophenyl)acetamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C(F)(F)F)C1=CC=CC=C1[N+](=O)[O-]1704.6Semi standard non polar33892256
2,2,2-Trifluoro-N-(2-nitrophenyl)acetamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C(F)(F)F)C1=CC=CC=C1[N+](=O)[O-]1713.4Standard non polar33892256
2,2,2-Trifluoro-N-(2-nitrophenyl)acetamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C(F)(F)F)C1=CC=CC=C1[N+](=O)[O-]1832.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,2,2-Trifluoro-N-(2-nitrophenyl)acetamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0g4s-9510000000-5aa931575e38a72986d42021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,2,2-Trifluoro-N-(2-nitrophenyl)acetamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID3032951
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3805891
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]