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    CAS 289686-70-0

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 289686-70-0, 2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoic acid, 2-(3,5-bis(trifluoromethyl)phenyl)-2-methyl propanoic acid, Mfcd09032572, 2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropionic acid, Netupitant its-5
    Molecular Formula
    C12H10F6O2
    Molecular Weight
    300.20  g/mol
    InChI Key
    ORLKRFYFNMCQIG-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoic acid
    2.1.2 InChI
    InChI=1S/C12H10F6O2/c1-10(2,9(19)20)6-3-7(11(13,14)15)5-8(4-6)12(16,17)18/h3-5H,1-2H3,(H,19,20)
    2.1.3 InChI Key
    ORLKRFYFNMCQIG-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 289686-70-0

    2. 2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoic Acid

    3. 2-(3,5-bis(trifluoromethyl)phenyl)-2-methyl Propanoic Acid

    4. Mfcd09032572

    5. 2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropionic Acid

    6. Netupitant Its-5

    7. 2-(3,5-bis-trifluoromethyl-phenyl)-

    8. 2-(3,5-bis-trifluoromethyl-phenyl)-2-methyl-propionic Acid

    9. Schembl4028192

    10. Dtxsid70431524

    11. Act09480

    12. Benzeneacetic Acid, Alpha,alpha-dimethyl-3,5-bis(trifluoromethyl)-

    13. Zinc21997414

    14. Akos015964568

    15. Sb12449

    16. Ac-29247

    17. As-18966

    18. Sy060401

    19. Cs-0099348

    20. A854125

    21. 2-(3,5-bis(trifluoromethyl)phenyl)-2-methylpropanoicacid

    22. 2-(3,5-bis-trifluoromethylphenyl)-2-methyl-propionic Acid

    23. 2-(3,5-bis-trifluoromethylphenyl)-2-methylpropionic Acid

    24. 2-(3,5-bistrifluoromethyl-phenyl)-2-methyl Propionic Acid

    25. Alpha,alpha-dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid

    26. Not Available;2-(3,5-bis(trifluoromethyl)phenyl)-2-methylpropanoic Acid

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 300.20 g/mol
    Molecular Formula C12H10F6O2
    XLogP34.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count2
    Exact Mass300.05849853 g/mol
    Monoisotopic Mass300.05849853 g/mol
    Topological Polar Surface Area37.3 Ų
    Heavy Atom Count20
    Formal Charge0
    Complexity349
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1