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    CAS 94695-52-0

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 94695-52-0, 1-cyclopropyl-6,7,8-trifluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid, 1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid, 1-cyclopropyl-6,7,8-trifluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic acid, Mfcd01173812, 1-cyclopropyl-6,7,8-trifluoro-1,4-dihydro-4-oxo-3-quinoline carboxylic acid
    Molecular Formula
    C13H8F3NO3
    Molecular Weight
    283.20  g/mol
    InChI Key
    NMASXYCNDJMMFR-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
    2.1.2 InChI
    InChI=1S/C13H8F3NO3/c14-8-3-6-11(10(16)9(8)15)17(5-1-2-5)4-7(12(6)18)13(19)20/h3-5H,1-2H2,(H,19,20)
    2.1.3 InChI Key
    NMASXYCNDJMMFR-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)F)F)F)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 94695-52-0

    2. 1-cyclopropyl-6,7,8-trifluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic Acid

    3. 1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic Acid

    4. 1-cyclopropyl-6,7,8-trifluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic Acid

    5. Mfcd01173812

    6. 1-cyclopropyl-6,7,8-trifluoro-1,4-dihydro-4-oxo-3-quinoline Carboxylic Acid

    7. 1-cyclopropyl-6,7,8-trifluoro-1,4-dihydro-4-oxoq

    8. Moxifloxacin Impurity 25

    9. Oprea1_560856

    10. Schembl500719

    11. Dtxsid00336679

    12. Bcp33631

    13. Bbl102846

    14. Stl556654

    15. Akos022500043

    16. Sb71600

    17. Ds-11919

    18. Sy105842

    19. Cs-0036600

    20. Ft-0665407

    21. A916437

    22. Sr-01000220575

    23. Sr-01000220575-1

    24. 1-cyclopropyl-6,7,8-trifluoro-4-oxo-3-quinolinecarboxylic Acid

    25. 1-cyclopropyl-6,7,8-trifluoro-4-oxo-quinoline-3-carboxylic Acid

    26. 1-cyclopropyl-1,4-dihydro-4-oxo-6,7,8-trifluoroquinoline-3-carboxylic Acid

    27. 1-cyclopropyl-1,4-dihydro-6,7,8-trifluoro-4-oxo-3-quinolinecarboxylic Acid

    28. 1-cyclopropyl-6,7,8-trifluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylic Acid

    29. 1-cyclopropyl-6,7,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylicacid

    30. 1-cyclopropyl-6,7,8-trifluoro1,4-dihydro-4-oxo-3-quinolinecarboxylic Acid

    31. 1-cyclopropyl-6,7,8-trifluoro -1,4-dihydro-4-oxoquinoline-3-carboxylic Acid

    32. 1-cyclopropyl-6,7,8-trifluoro-1, 4-dihydro-4-oxo-quinoline-3-carboxylic Acid

    33. 1-cyclopropyl-6,7,8-trifluoro-1,4-dihydro -4-oxoquinoline-3-carboxylic Acid

    34. 1-cyclopropyl-6,7,8-trifluoro-1,4-dihydro-4- Oxoquinoline-3-carboxylic Acid

    35. 1-cyclopropyl-6,7,8-trifluoro-1,4-dihydro-4-oxo-quinoline-3-carboxylic Acid

    36. 1-cyclopropyl-6,7,8-trifluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylic Acid #

    37. 1-cyclopropyl-6,7,8-trifluoro-4-oxo-1,4-dihydro-quinoline-3-carboxylic Acid

    38. 6,7,8-trifluoro-1-cyclopropyl-1,4-dihydro-4-oxo-quinoline-3-carboxylic Acid

    2.3 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 283.20 g/mol
    Molecular Formula C13H8F3NO3
    XLogP32
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count2
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area57.6
    Heavy Atom Count20
    Formal Charge0
    Complexity491
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1