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    CAS 64169-67-1

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 64169-67-1, 1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile, Rac-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile, 5-isobenzofurancarbonitrile, 1-(4-fluorophenyl)-1,3-dihydro-, 1-(4-fluorophenyl)-1,3-dihydro-isobenzofuran-5-carbonitrile, Schembl1686
    Molecular Formula
    C15H10FNO
    Molecular Weight
    239.24  g/mol
    InChI Key
    YXCRMKYHFFMNPT-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
    2.1.2 InChI
    InChI=1S/C15H10FNO/c16-13-4-2-11(3-5-13)15-14-6-1-10(8-17)7-12(14)9-18-15/h1-7,15H,9H2
    2.1.3 InChI Key
    YXCRMKYHFFMNPT-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1C2=C(C=CC(=C2)C#N)C(O1)C3=CC=C(C=C3)F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 64169-67-1

    2. 1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile

    3. Rac-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile

    4. 5-isobenzofurancarbonitrile, 1-(4-fluorophenyl)-1,3-dihydro-

    5. 1-(4-fluorophenyl)-1,3-dihydro-isobenzofuran-5-carbonitrile

    6. Schembl1686

    7. 5-cyano-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran

    8. Dtxsid70431862

    9. 1-(4'-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile

    10. 1-(4-fluorophenyl)-1, 3-dihydro-isobenzofuran-5-carbonitrile

    11. Mfcd06200812

    12. Rac-1-(4-fluoro-phenyl)-1,3-dihydro-isobenzofuran-5-carbonitrile

    13. 1- Pound 4-fluorophenyl Pound(c)-1,3-dihydro-isobenzofuran-5-carbonitrile

    14. Akos005065533

    15. Hf-0004

    16. Ac-15825

    17. Db-018582

    18. Cs-0155764

    19. F0879

    20. Ft-0640931

    21. F20485

    22. 169f671

    23. A834661

    24. J-503301

    25. 1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5carbonitrile

    26. 1-(4-fluorophenyl)-1.3-dihydro-isobenzofuran-5-carbonitrile

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 239.24 g/mol
    Molecular Formula C15H10FNO
    XLogP32.7
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count1
    Exact Mass239.074642105 g/mol
    Monoisotopic Mass239.074642105 g/mol
    Topological Polar Surface Area33 Ų
    Heavy Atom Count18
    Formal Charge0
    Complexity342
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1