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    Chemistry

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    Also known as: 956104-42-0, Mfcd17169962, Schembl909398, Dtxsid20704891, Bcp13547, Akos015919553
    Molecular Formula
    C6H2BrF3N2O2
    Molecular Weight
    270.99  g/mol
    InChI Key
    WHTGDIMWBUVWJS-UHFFFAOYSA-N
    CAS 956104-42-0
    1 2D Structure

    CAS 956104-42-0

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-bromo-5-nitro-3-(trifluoromethyl)pyridine
    2.1.2 InChI
    InChI=1S/C6H2BrF3N2O2/c7-5-4(6(8,9)10)1-3(2-11-5)12(13)14/h1-2H
    2.1.3 InChI Key
    WHTGDIMWBUVWJS-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=C(C=NC(=C1C(F)(F)F)Br)[N+](=O)[O-]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 956104-42-0

    2. Mfcd17169962

    3. Schembl909398

    4. Dtxsid20704891

    5. Bcp13547

    6. Akos015919553

    7. Cs-w008873

    8. Ds-1652

    9. Ac-22849

    10. Sy067382

    11. A24664

    2.3 Create Date
    2011-11-16
    3 Chemical and Physical Properties
    Molecular Weight 270.99 g/mol
    Molecular Formula C6H2BrF3N2O2
    XLogP32.6
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count0
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area58.7
    Heavy Atom Count14
    Formal Charge0
    Complexity230
    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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