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    CAS 35480-52-5

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 35480-52-5, 2,5-bis(trifluoroethoxy)benzoic acid, Benzoic acid, 2,5-bis(2,2,2-trifluoroethoxy)-, Id4jp01l3w, Mfcd00221424, 2,5-di(2,2,2-trifluoroethoxy)benzoic acid
    Molecular Formula
    C11H8F6O4
    Molecular Weight
    318.17  g/mol
    InChI Key
    YPGYLCZBZKRYQJ-UHFFFAOYSA-N
    FDA UNII
    ID4JP01L3W
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2,5-bis(2,2,2-trifluoroethoxy)benzoic acid
    2.1.2 InChI
    InChI=1S/C11H8F6O4/c12-10(13,14)4-20-6-1-2-8(7(3-6)9(18)19)21-5-11(15,16)17/h1-3H,4-5H2,(H,18,19)
    2.1.3 InChI Key
    YPGYLCZBZKRYQJ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C=C1OCC(F)(F)F)C(=O)O)OCC(F)(F)F
    2.2 Other Identifiers
    2.2.1 UNII
    ID4JP01L3W
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 35480-52-5

    2. 2,5-bis(trifluoroethoxy)benzoic Acid

    3. Benzoic Acid, 2,5-bis(2,2,2-trifluoroethoxy)-

    4. Id4jp01l3w

    5. Mfcd00221424

    6. 2,5-di(2,2,2-trifluoroethoxy)benzoic Acid

    7. Flecainide Acid

    8. Flecainide Impurity D

    9. 2,5-bis(2,2,2-trifluoroethoxy)benzoicacid

    10. Unii-id4jp01l3w

    11. Ec 609-132-9

    12. Schembl978291

    13. Dtxsid50371111

    14. Zinc156160

    15. Act11932

    16. Amy18282

    17. Cs-m0605

    18. Akos015852999

    19. Flecainide Acid [usp Impurity]

    20. Ac-3902

    21. Ps-7060

    22. Sy017998

    23. Db-020015

    24. 2,5-bis(2,2,2-trifluorethoxy)benzoic Acid

    25. Ft-0639262

    26. 2,5-di-(2,2,2-trifluoroethoxy)benzoic Acid

    27. En300-76845

    28. 2,5-bis (2,2,2-trifluoroethoxy)benzoic Acid

    29. A19961

    30. 480b525

    31. Q-100990

    32. 2,5-bis(2,2,2-trifluoroethoxy)benzoic Acid, Aldrichcpr

    33. Z1777729343

    2.4 Create Date
    2005-07-19
    3 Chemical and Physical Properties
    Molecular Weight 318.17 g/mol
    Molecular Formula C11H8F6O4
    XLogP33.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count5
    Exact Mass318.03267770 g/mol
    Monoisotopic Mass318.03267770 g/mol
    Topological Polar Surface Area55.8 Ų
    Heavy Atom Count21
    Formal Charge0
    Complexity354
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1