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    BUILDING BLOCK

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    Chemistry

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    Also known as: 690664-20-1, Methyl (e)-3-(2-amino-3-fluorophenyl)acrylate, Schembl2149382, Methyl (2e)-3-(2-amino-3-fluorophenyl)prop-2-enoate
    Molecular Formula
    C10H10FNO2
    Molecular Weight
    195.19  g/mol
    InChI Key
    QSQJNLFKFYTKST-AATRIKPKSA-N
    CAS 690664-20-1
    1 2D Structure

    CAS 690664-20-1

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl (E)-3-(2-amino-3-fluorophenyl)prop-2-enoate
    2.1.2 InChI
    InChI=1S/C10H10FNO2/c1-14-9(13)6-5-7-3-2-4-8(11)10(7)12/h2-6H,12H2,1H3/b6-5+
    2.1.3 InChI Key
    QSQJNLFKFYTKST-AATRIKPKSA-N
    2.1.4 Canonical SMILES
    COC(=O)C=CC1=C(C(=CC=C1)F)N
    2.1.5 Isomeric SMILES
    COC(=O)/C=C/C1=C(C(=CC=C1)F)N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 690664-20-1

    2. Methyl (e)-3-(2-amino-3-fluorophenyl)acrylate

    3. Schembl2149382

    4. Methyl (2e)-3-(2-amino-3-fluorophenyl)prop-2-enoate

    2.3 Create Date
    2007-02-07
    3 Chemical and Physical Properties
    Molecular Weight 195.19 g/mol
    Molecular Formula C10H10FNO2
    XLogP31.6
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count3
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area52.3
    Heavy Atom Count14
    Formal Charge0
    Complexity230
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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