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    CAS 209995-38-0

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 209995-38-0, 2-(2,4,5-trifluorophenyl)acetic acid, Benzeneacetic acid, 2,4,5-trifluoro-, (2,4,5-trifluorophenyl)acetic acid, Mfcd00082479, (2,4,5-trifluoro-phenyl)-acetic acid
    Molecular Formula
    C8H5F3O2
    Molecular Weight
    190.12  g/mol
    InChI Key
    YSQLGGQUQDTBSL-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-(2,4,5-trifluorophenyl)acetic acid
    2.1.2 InChI
    InChI=1S/C8H5F3O2/c9-5-3-7(11)6(10)1-4(5)2-8(12)13/h1,3H,2H2,(H,12,13)
    2.1.3 InChI Key
    YSQLGGQUQDTBSL-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=C(C(=CC(=C1F)F)F)CC(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 209995-38-0

    2. 2-(2,4,5-trifluorophenyl)acetic Acid

    3. Benzeneacetic Acid, 2,4,5-trifluoro-

    4. (2,4,5-trifluorophenyl)acetic Acid

    5. Mfcd00082479

    6. (2,4,5-trifluoro-phenyl)-acetic Acid

    7. 2,4,5-trifiuorophenylacetic Acid

    8. 2,4,5-trifluorophenyl Acetic Acid

    9. 2,4,5-trifluorobenzeneacetic Acid

    10. 2,4,5-trifluorophenylaceticacid

    11. Schembl332576

    12. 2-nitro-p-tolyldisulfide

    13. Dtxsid50380723

    14. 2,4,5-triflurophenyl Acetic Acid

    15. Act10954

    16. Bcp09111

    17. Zinc2572149

    18. 2,4,5-(trifluorophenyl)acetic Acid

    19. 2,4,5-trifluoro Phenyl Acetic Acid

    20. Bbl028164

    21. Stl244535

    22. (2,4,5-trifluorophenyl)-acetic Acid

    23. Akos005063956

    24. Ac-2568

    25. Ac-9794

    26. Cs-w015911

    27. 2,4,5-trifluorophenylacetic Acid, 94%

    28. 2,4,5-trifluorophenylacetic Acid, 97%

    29. As-11010

    30. Sy002132

    31. Db-019814

    32. Am20060026

    33. Ft-0643955

    34. Ft-0653181

    35. T2407

    36. A21832

    37. 995t380

    38. J-505465

    2.3 Create Date
    2005-07-19
    3 Chemical and Physical Properties
    Molecular Weight 190.12 g/mol
    Molecular Formula C8H5F3O2
    XLogP31.7
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count2
    Exact Mass190.02416388 g/mol
    Monoisotopic Mass190.02416388 g/mol
    Topological Polar Surface Area37.3 Ų
    Heavy Atom Count13
    Formal Charge0
    Complexity198
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1