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    CAS 3382-63-6

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    CAS 3382-63-6
    Also known as:
    Molecular Formula
    C13H10FNO
    Molecular Weight
    215.22  g/mol
    InChI Key
    QVDWVRKNMDWNRU-UHFFFAOYSA-N
    1 2D Structure

    CAS 3382-63-6

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[(4-fluoroanilino)methylidene]cyclohexa-2,5-dien-1-one
    2.1.2 InChI
    InChI=1S/C13H10FNO/c14-11-3-5-12(6-4-11)15-9-10-1-7-13(16)8-2-10/h1-9,15H
    2.1.3 InChI Key
    QVDWVRKNMDWNRU-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=O)C=CC1=CNC2=CC=C(C=C2)F
    2.1.5 Isomeric SMILES
    C1=CC(=O)C=CC1=CNC2=CC=C(C=C2)F
    2.2 Create Date
    2005-07-08
    3 Chemical and Physical Properties
    Molecular Weight 215.22 g/mol
    Molecular Formula C13H10FNO
    XLogP32.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count2
    Exact Mass215.074642105 g/mol
    Monoisotopic Mass215.074642105 g/mol
    Topological Polar Surface Area29.1 A^2
    Heavy Atom Count16
    Formal Charge0
    Complexity331
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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