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    Chemistry

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    Also known as: 1234321-81-3, Methyl 3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate, (z)-methyl-3-n-acetylamino-4-(2,4,5-trifluorophenyl)but-2-enoate, Methyl (z)-3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate, Schembl2859258, Bcp16498
    Molecular Formula
    C13H12F3NO3
    Molecular Weight
    287.23  g/mol
    InChI Key
    IZFJPBWBAPIUAN-UITAMQMPSA-N
    CAS 1234321-81-3
    1 2D Structure

    CAS 1234321-81-3

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl (Z)-3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate
    2.1.2 InChI
    InChI=1S/C13H12F3NO3/c1-7(18)17-9(5-13(19)20-2)3-8-4-11(15)12(16)6-10(8)14/h4-6H,3H2,1-2H3,(H,17,18)/b9-5-
    2.1.3 InChI Key
    IZFJPBWBAPIUAN-UITAMQMPSA-N
    2.1.4 Canonical SMILES
    CC(=O)NC(=CC(=O)OC)CC1=CC(=C(C=C1F)F)F
    2.1.5 Isomeric SMILES
    CC(=O)N/C(=C\C(=O)OC)/CC1=CC(=C(C=C1F)F)F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1234321-81-3

    2. Methyl 3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate

    3. (z)-methyl-3-n-acetylamino-4-(2,4,5-trifluorophenyl)but-2-enoate

    4. Methyl (z)-3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate

    5. Schembl2859258

    6. Bcp16498

    7. Mfcd20528894

    8. Akos015837711

    9. Zinc100084239

    10. Bs-15038

    11. Cs-0018892

    12. A920605

    13. (z)-methyl3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate

    2.3 Create Date
    2010-08-09
    3 Chemical and Physical Properties
    Molecular Weight 287.23 g/mol
    Molecular Formula C13H12F3NO3
    XLogP32.3
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count5
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area55.4
    Heavy Atom Count20
    Formal Charge0
    Complexity400
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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