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    CAS 127852-28-2

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 127852-28-2, (r)-1-(3,5-bis(trifluoromethyl)phenyl)ethanol, (1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethanol, (r)-1-(3,5-bis-trifluoromethyl-phenyl)-ethanol, (r)-1-[3,5-bis(trifluoromethyl)phenyl]ethan-1-ol, (r)-1-(3,5-bis(trifluoromethyl)phenyl)ethan-1-ol
    Molecular Formula
    C10H8F6O
    Molecular Weight
    258.16  g/mol
    InChI Key
    MMSCIQKQJVBPIR-RXMQYKEDSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethanol
    2.1.2 InChI
    InChI=1S/C10H8F6O/c1-5(17)6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h2-5,17H,1H3/t5-/m1/s1
    2.1.3 InChI Key
    MMSCIQKQJVBPIR-RXMQYKEDSA-N
    2.1.4 Canonical SMILES
    CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O
    2.1.5 Isomeric SMILES
    C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 127852-28-2

    2. (r)-1-(3,5-bis(trifluoromethyl)phenyl)ethanol

    3. (1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethanol

    4. (r)-1-(3,5-bis-trifluoromethyl-phenyl)-ethanol

    5. (r)-1-[3,5-bis(trifluoromethyl)phenyl]ethan-1-ol

    6. (r)-1-(3,5-bis(trifluoromethyl)phenyl)ethan-1-ol

    7. Mfcd03093010

    8. (r)-1-(3,5-bis-trifluoromethylphenyl)ethanol

    9. Schembl265045

    10. Amy369

    11. Dtxsid80381243

    12. Bcp27255

    13. Cs-d0702

    14. Zinc2382862

    15. Akos005063416

    16. Akos010366354

    17. Ac-6709

    18. As-19515

    19. (1r)-3,5-bis(trifluoromethyl)phenylethanol

    20. B4131

    21. (r)-[3,5-bis(trifluoromethyl)phenyl] Ethanol

    22. (r)-1-[3,5-bis(trifluoromethyl)-phenyl]ethanol

    23. (r)-1-[bis-3,5-(trifluoromethyl)phenyl]ethanol

    24. (r)-1-[3,5-bis(trifluoro-methyl)-phenyl]ethanol

    25. As-813/43495601

    26. J-502134

    27. (1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethan-1-ol

    28. (r)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl Alcohol

    29. Benzenemethanol, Alpha-methyl-3,5-bis(trifluoromethyl)

    30. (r)-3,5-bis(trifluoromethyl)-alpha-methylbenzyl Alcohol

    31. (1r)-(+)-1-[3,5-bis(trifluoromethyl)phenyl]ethan-1-ol

    32. Benzenemethanol, A-methyl-3,5-bis(trifluoromethyl)-, (ar)-

    33. (r)-1-[3,5-bis(trifluoromethyl)phenyl]ethanol, >=98.0% (gc)

    34. Benzenemethanol, Alpha-methyl-3,5-bis(trifluoromethyl)-, (alphar)-

    2.3 Create Date
    2005-07-19
    3 Chemical and Physical Properties
    Molecular Weight 258.16 g/mol
    Molecular Formula C10H8F6O
    XLogP33.2
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count1
    Exact Mass258.04793385 g/mol
    Monoisotopic Mass258.04793385 g/mol
    Topological Polar Surface Area20.2 Ų
    Heavy Atom Count17
    Formal Charge0
    Complexity237
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1