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    Chemistry

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    Also known as: 1184919-11-6, 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)butan-2-ol;hydrochloride, (2r,3s/2s,3r)-3-(4-chloro-5-fluoro-6-pyrimidinyl)-2-(2,4-difluorophenyl)butan-2-ol hydrochloride, Dtxsid40657714, Akos015998846, Am84649
    Molecular Formula
    C14H13Cl2F3N2O
    Molecular Weight
    353.2  g/mol
    InChI Key
    KNFRQNVARBDXRG-UHFFFAOYSA-N
    CAS 188416-35-5
    1 2D Structure

    CAS 188416-35-5

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)butan-2-ol;hydrochloride
    2.1.2 InChI
    InChI=1S/C14H12ClF3N2O.ClH/c1-7(12-11(18)13(15)20-6-19-12)14(2,21)9-4-3-8(16)5-10(9)17;/h3-7,21H,1-2H3;1H
    2.1.3 InChI Key
    KNFRQNVARBDXRG-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C1=C(C(=NC=N1)Cl)F)C(C)(C2=C(C=C(C=C2)F)F)O.Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1184919-11-6

    2. 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)butan-2-ol;hydrochloride

    3. (2r,3s/2s,3r)-3-(4-chloro-5-fluoro-6-pyrimidinyl)-2-(2,4-difluorophenyl)butan-2-ol Hydrochloride

    4. Dtxsid40657714

    5. Akos015998846

    6. Am84649

    7. Sb58235

    8. A24986

    9. 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)butan-2-olhydrochloride

    10. 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)butan-2-ol--hydrogen Chloride (1/1)

    2.3 Create Date
    2009-09-01
    3 Chemical and Physical Properties
    Molecular Weight 353.2 g/mol
    Molecular Formula C14H13Cl2F3N2O
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count3
    Exact Mass352.0357029 g/mol
    Monoisotopic Mass352.0357029 g/mol
    Topological Polar Surface Area46 Ų
    Heavy Atom Count22
    Formal Charge0
    Complexity365
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2

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