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    Also known as: 86404-63-9, 2,4-difluoro-alpha-(1h-1,2,4-triazolyl)acetophenone, 1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanone, 2',4'-difluoro-2-(1h-1,2,4-triazol-1-yl)acetophenone, Ethanone, 1-(2,4-difluorophenyl)-2-(1h-1,2,4-triazol-1-yl)-, 2-(1h-1,2,4-triazol-1-yl)-2',4'-difluoroacetophenone
    Molecular Formula
    C10H7F2N3O
    Molecular Weight
    223.18  g/mol
    InChI Key
    XCHRPVARHBCFMJ-UHFFFAOYSA-N
    FDA UNII
    HXI8R9R915
    CAS 86404-63-9
    1 2D Structure

    CAS 86404-63-9

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanone
    2.1.2 InChI
    InChI=1S/C10H7F2N3O/c11-7-1-2-8(9(12)3-7)10(16)4-15-6-13-5-14-15/h1-3,5-6H,4H2
    2.1.3 InChI Key
    XCHRPVARHBCFMJ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C=C1F)F)C(=O)CN2C=NC=N2
    2.2 Other Identifiers
    2.2.1 UNII
    HXI8R9R915
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 86404-63-9

    2. 2,4-difluoro-alpha-(1h-1,2,4-triazolyl)acetophenone

    3. 1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanone

    4. 2',4'-difluoro-2-(1h-1,2,4-triazol-1-yl)acetophenone

    5. Ethanone, 1-(2,4-difluorophenyl)-2-(1h-1,2,4-triazol-1-yl)-

    6. 2-(1h-1,2,4-triazol-1-yl)-2',4'-difluoroacetophenone

    7. Uk 51060

    8. Hxi8r9r915

    9. Voriconazole Related Compound C

    10. Mfcd02093825

    11. 1-(2,4-difluorophenyl)-2-(1h-1,2,4-triazol-1-yl)ethan-1-one

    12. Fluconazole Related Compound (2,4-difluoro-alpha-(1h-1,2,4-triazolyl)acetophenone)

    13. Unii-hxi8r9r915

    14. Ec 617-850-9

    15. 1-(2,4-difluorophenacyl)-1h-1,2,4-triazole

    16. Schembl76005

    17. Mls000681496

    18. 1-(2,4-difluorobenzoylmethyl)-1h-1,2,4-triazole

    19. 2,4-difluoro-

    20. A-(1h-1,2,4-triazolyl)acetophenone

    21. F2158-0485

    22. Chembl2063495

    23. Dtxsid70235529

    24. Hms2555a08

    25. Bcp08801

    26. Zinc4008794

    27. Am1204

    28. Akos005208156

    29. Ac-5336

    30. Cs-w013099

    31. Ds-10468

    32. Smr000269159

    33. Sy013731

    34. Uk-51060

    35. Fluconazole Impurity E [ep Impurity]

    36. Ft-0642042

    37. T2722

    38. Voriconazole Impurity A [ep Impurity]

    39. A19245

    40. O10251

    41. Voriconazole Related Compound C [usp-rs]

    42. 867d756

    43. Sr-01000492477

    44. 2,4-difluoro-?-(1h-1,2,4-triazolyl)acetophenone

    45. Q-200187

    46. Sr-01000492477-1

    47. Q27280148

    48. Voriconazole Related Compound C [usp Impurity]

    49. 2,4-difluoro- Alpha -(1h-1,2,4-triazolyl)acetophenone

    50. 2,4-difluoro-2-(1h-1,2,4-triazol-1-yl)acetophenone

    51. 2,4-difluorophenyl-2-(1h-1,2,4-triazol-1-yl)ethanone

    52. 1-(2,4-difluorophenyl)-2-(1h-1,2,4-triazol-1-yl) Ethanone

    53. 2',4'-difluoro-2-(1,2,4-triazol-1-yl)acetophenone

    54. 2',4'-difluoro-alpha-(1h-1,2,4-triazol-1-yl)acetophenone

    55. 2,4-difluoro-alpha-(1h-1,2,4-triazolyl)acetophenone, 95%

    56. 2-(1h-1,2,4-triazol-1-yl)-2\',4\'-difluoroacetophenone

    57. 1-(2,4-difluoro Phenyl)-2-(1h-1,2,4-triazole-1-yl)ethanone

    58. 1-(2,4-difluoro-phenyl)-2-[1,2,4]triazol-1-yl-ethanone

    59. 1-(2,4-difluorophenyl)-2-(1h-1,2,4-triazol-1-yl)-1-ethanone

    60. 2,4-difluoro-.alpha.-(1h-1,2,4-triazolyl)acetophenone

    61. Voriconazole Related Compound C, United States Pharmacopeia (usp) Reference Standard

    62. 1-(2,4-difluorophenyl)-2-(1h-1,2,4-triazol-1-yl)ethanone;2,4-difluoro-2(1h-1,2,4-triazol-1-yl)acetophenone

    63. 2 Inverted Exclamation Mark ,4 Inverted Exclamation Mark -difluoro-2-(1h-1,2,4-triazol-1-yl)acetophenone

    2.4 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 223.18 g/mol
    Molecular Formula C10H7F2N3O
    XLogP31.7
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count3
    Exact Mass223.05571818 g/mol
    Monoisotopic Mass223.05571818 g/mol
    Topological Polar Surface Area47.8 Ų
    Heavy Atom Count16
    Formal Charge0
    Complexity264
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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