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    CAS 881995-70-6

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    CAS 881995-70-6
    Also known as: 881995-70-6, Methyl (z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enoate, Schembl742800, Schembl2861837, Amy10656, Zinc95496246
    Molecular Formula
    C11H10F3NO2
    Molecular Weight
    245.20  g/mol
    InChI Key
    XKJLQAJESSUVAA-DAXSKMNVSA-N
    1 2D Structure

    CAS 881995-70-6

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl (Z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enoate
    2.1.2 InChI
    InChI=1S/C11H10F3NO2/c1-17-11(16)4-7(15)2-6-3-9(13)10(14)5-8(6)12/h3-5H,2,15H2,1H3/b7-4-
    2.1.3 InChI Key
    XKJLQAJESSUVAA-DAXSKMNVSA-N
    2.1.4 Canonical SMILES
    COC(=O)C=C(CC1=CC(=C(C=C1F)F)F)N
    2.1.5 Isomeric SMILES
    COC(=O)/C=C(/CC1=CC(=C(C=C1F)F)F)\N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 881995-70-6

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

    3. Schembl742800

    4. Schembl2861837

    5. Amy10656

    6. Zinc95496246

    7. Akos030525017

    8. Cs-0165434

    9. (z)-methyl3-amino-4-(2,4,5-trifluorophenyl)but-2-enoate

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

    11. (z)-methyl-3-amino-4-(2,4,5-trifluorophenyl)but-2-enoate

    12. (z)-3-amino-4-(2,4,5-trifluorophenyl)-2-butenoic Acid Methyl Ester

    13. (z)-methyl 3-amino-4-(2,4,5-trifluorophenyl)but-2-enoate? (sitagliptin Impurity Pound(c)

    14. 1402237-72-2

    2.3 Create Date
    2011-01-03
    3 Chemical and Physical Properties
    Molecular Weight 245.20 g/mol
    Molecular Formula C11H10F3NO2
    XLogP32.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count4
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area52.3
    Heavy Atom Count17
    Formal Charge0
    Complexity309
    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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