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    CAS-393-11-3

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 393-11-3, 5-amino-2-nitrobenzotrifluoride, 4-nitro-3-trifluoromethylaniline, 4-nitro-3-trifluoromethyl aniline, 3-amino-6-nitrobenzotrifluoride, 3-trifluoromethyl-4-nitroaniline
    Molecular Formula
    C7H5F3N2O2
    Molecular Weight
    206.12  g/mol
    InChI Key
    UTKUVRNVYFTEHF-UHFFFAOYSA-N
    FDA UNII
    15YY91105I
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-nitro-3-(trifluoromethyl)aniline
    2.1.2 InChI
    InChI=1S/C7H5F3N2O2/c8-7(9,10)5-3-4(11)1-2-6(5)12(13)14/h1-3H,11H2
    2.1.3 InChI Key
    UTKUVRNVYFTEHF-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C=C1N)C(F)(F)F)[N+](=O)[O-]
    2.2 Other Identifiers
    2.2.1 UNII
    15YY91105I
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 3-tfm-4-na

    2. 3-trifluoromethyl-4-nitroanilide

    2.3.2 Depositor-Supplied Synonyms

    1. 393-11-3

    2. 5-amino-2-nitrobenzotrifluoride

    3. 4-nitro-3-trifluoromethylaniline

    4. 4-nitro-3-trifluoromethyl Aniline

    5. 3-amino-6-nitrobenzotrifluoride

    6. 3-trifluoromethyl-4-nitroaniline

    7. Benzenamine, 4-nitro-3-(trifluoromethyl)-

    8. 2-nitro-5-amino Benzotrifluoride

    9. 3-trifluoromethyl-4-nitroanilide

    10. Nsc-10323

    11. 4-nitro-3-trifluoromethyl-phenylamine

    12. 15yy91105i

    13. 4-nitro-3-(trifluoromethyl)aniline (flu-1)

    14. Flu-1

    15. Unii-15yy91105i

    16. 4-nitro-3-(trifluoromethyl)benzenamine

    17. 4-nitro-3-trifluoromethyl-aniline

    18. Nsc10323

    19. Einecs 206-884-6

    20. Mfcd00014717

    21. Nsc 10323

    22. Nifeline

    23. Nilutamide Impurity B

    24. Ai3-26188

    25. (4-nitro-3-trifluoromethylphenyl)amine

    26. Dsstox_cid_31520

    27. Dsstox_rid_97405

    28. Dsstox_gsid_57731

    29. Flutamide Related Compound A

    30. Schembl172213

    31. 2-nitro-5-aminobenzotrifluoride

    32. 4-nitro-3-trifluoromethylanilin

    33. Chembl3186805

    34. Dtxsid7057731

    35. Schembl15942955

    36. 3-amino-6-nitro Benzotrifluoride

    37. 5-amino-2-nitro Benzotrifluoride

    38. 3-(trifluoromethyl)-4-nitroaniline

    39. 4-nitro-3 (trifluoromethyl)aniline

    40. Act11512

    41. Zinc3888984

    42. Tox21_113790

    43. 3-amino-6-nitrotrifluoromethylbenzene

    44. 4-nitro-3-(trifluoromethyl)aniline #

    45. Akos001270344

    46. Ac-3701

    47. Cs-w015342

    48. 2-nitro-5-amino-benzotrifluoride

    49. Ncgc00253666-01

    50. As-12019

    51. Cas-393-11-3

    52. 4-nitro-3-(trifluoromethyl)aniline, 98%

    53. Flutamide Impurity A [ep Impurity]

    54. Db-023965

    55. Nilutamide Impurity B [ep Impurity]

    56. A0377

    57. A6583

    58. Am20061086

    59. Ft-0619987

    60. En300-18456

    61. Flutamide Related Compound A [usp-rs]

    62. 393a113

    63. Sr-01000944761

    64. Flutamide Related Compound A [usp Impurity]

    65. Sr-01000944761-1

    66. W-106444

    67. Q27251752

    68. Z57965724

    69. .alpha.,.alpha.,.alpha.-trifluoro-4-nitro-m-toluidine

    70. Nilutamide Impurity B, European Pharmacopoeia (ep) Reference Standard

    71. Flutamide Related Compound A, United States Pharmacopeia (usp) Reference Standard

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 206.12 g/mol
    Molecular Formula C7H5F3N2O2
    XLogP32.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count0
    Exact Mass206.03031189 g/mol
    Monoisotopic Mass206.03031189 g/mol
    Topological Polar Surface Area71.8 Ų
    Heavy Atom Count14
    Formal Charge0
    Complexity226
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 Metabolism/Metabolites

    4-nitro-3-(trifluoromethyl)aniline has known human metabolites that include 2-amino-5-nitro-4-(trifluoromethyl)phenol and N-[4-nitro-3-(trifluoromethyl)phenyl]-acetamide.

    S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560