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    BUILDING BLOCK

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    Chemistry

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    Also known as: 1108745-25-0, 5-[(3,5-difluorophenyl)methyl]-2-fluorobenzonitrile, Schembl3512960, Ac2938, Mfcd28129097, Zinc140715280
    Molecular Formula
    C14H8F3N
    Molecular Weight
    247.21  g/mol
    InChI Key
    RWGYBBYLYLUHJF-UHFFFAOYSA-N
    CAS 1108745-25-0
    1 2D Structure

    CAS 1108745-25-0

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-[(3,5-difluorophenyl)methyl]-2-fluorobenzonitrile
    2.1.2 InChI
    InChI=1S/C14H8F3N/c15-12-5-10(6-13(16)7-12)3-9-1-2-14(17)11(4-9)8-18/h1-2,4-7H,3H2
    2.1.3 InChI Key
    RWGYBBYLYLUHJF-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C=C1CC2=CC(=CC(=C2)F)F)C#N)F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1108745-25-0

    2. 5-[(3,5-difluorophenyl)methyl]-2-fluorobenzonitrile

    3. Schembl3512960

    4. Ac2938

    5. Mfcd28129097

    6. Zinc140715280

    7. Da-38724

    8. Sy060685

    9. Cs-0130903

    10. Ft-0708332

    11. 2-fluoro-5-(3,5-difluorobenzyl)benzonitrile

    12. 5-(3,5-difluoro-benzyl)-2-fluoro-benzonitrile

    2.3 Create Date
    2009-08-03
    3 Chemical and Physical Properties
    Molecular Weight 247.21 g/mol
    Molecular Formula C14H8F3N
    XLogP33.9
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count2
    Exact Mass247.06088375 g/mol
    Monoisotopic Mass247.06088375 g/mol
    Topological Polar Surface Area23.8 Ų
    Heavy Atom Count18
    Formal Charge0
    Complexity314
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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