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    CAS 654-70-6

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 654-70-6, 5-amino-2-cyanobenzotrifluoride, 4-cyano-3-trifluoromethylaniline, 4-amino-2-trifluoromethylbenzonitrile, 2-cyano-5-aminobenzotrifluoride, Benzonitrile, 4-amino-2-(trifluoromethyl)-
    Molecular Formula
    C8H5F3N2
    Molecular Weight
    186.13  g/mol
    InChI Key
    PMDYLCUKSLBUHO-UHFFFAOYSA-N
    FDA UNII
    L47D9XHC08
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-amino-2-(trifluoromethyl)benzonitrile
    2.1.2 InChI
    InChI=1S/C8H5F3N2/c9-8(10,11)7-3-6(13)2-1-5(7)4-12/h1-3H,13H2
    2.1.3 InChI Key
    PMDYLCUKSLBUHO-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C=C1N)C(F)(F)F)C#N
    2.2 Other Identifiers
    2.2.1 UNII
    L47D9XHC08
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 654-70-6

    2. 5-amino-2-cyanobenzotrifluoride

    3. 4-cyano-3-trifluoromethylaniline

    4. 4-amino-2-trifluoromethylbenzonitrile

    5. 2-cyano-5-aminobenzotrifluoride

    6. Benzonitrile, 4-amino-2-(trifluoromethyl)-

    7. 4-cyano-3-(trifluoromethyl)aniline

    8. 2-trifluoromethyl-4-aminobenzonitrile

    9. Bicalutamide Aminobenzonitrile

    10. L47d9xhc08

    11. Mfcd00042155

    12. Unii-l47d9xhc08

    13. Bicalutamide Impurity D [ep]

    14. 4-amino 2-trifluoromethyl Benzonitrile

    15. 4-amino-2-trifluoromethyl Benzonitrile

    16. Bicalutamide Impurity D

    17. Bicalutamide Ep Impurity D

    18. Ec 700-293-1

    19. 4-amino-alpha,alpha,alpha-trifluoro-o-tolunitrile

    20. Schembl110567

    21. 5-amino2-cyanobenzotrifluoride

    22. O-tolunitrile, 4-amino-alpha,alpha,alpha-trifluoro-

    23. 4-cyano-3-trifluoromethylanilin

    24. 5-aminno-2-cyanobenzotrifluoride

    25. Pmdylcukslbuho-uhfffaoysa-

    26. Dtxsid80215711

    27. Pc1070l

    28. 3-trifluoromethyl-4-cyano-aniline

    29. 4-cyano-3-trifluoromethyl-aniline

    30. Zinc162833

    31. Act00952

    32. Bcp01007

    33. Cs-m3188

    34. Stl480835

    35. 4-amino-2-trifluromethyl Benzonitrile

    36. 4-amino-2-trifluoromethyl-benzonitrile

    37. 5-amino-2-cyanobenzotrifluoride-[d3]

    38. Akos005063751

    39. Ab01894

    40. Ac-4021

    41. Ps-8479

    42. 4-amino-2-(trifluoromethyl)benzonitrile #

    43. (2r)-2-hydroxyglutaric Acid Disodium Salt

    44. Db-028680

    45. A1213

    46. A8877

    47. Am20040963

    48. Bicalutamide Impurity D [ep Impurity]

    49. Ft-0619978

    50. Ft-0652695

    51. En300-92112

    52. 4-amino-2-(trifluoromethyl)benzonitrile, 97%

    53. 54a706

    54. Q-100744

    55. Q27282680

    56. 4-amino-.alpha.,.alpha.,.alpha.-trifluoro-o-tolunitrile

    57. O-tolunitrile, 4-amino-.alpha.,.alpha.,.alpha.-trifluoro-

    2.4 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 186.13 g/mol
    Molecular Formula C8H5F3N2
    XLogP31.8
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count0
    Exact Mass186.04048265 g/mol
    Monoisotopic Mass186.04048265 g/mol
    Topological Polar Surface Area49.8 Ų
    Heavy Atom Count13
    Formal Charge0
    Complexity227
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1