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    CAS 1246815-34-8 manufacturers and suppliers on PharmaCompass

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    WWTGXYAJVXKEKL-FIBGUPNXSA-N

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    WWTGXYAJVXKEKL-FIBGUPNXSA-N
    Also known as: 1246815-34-8, 3-[4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)aniline
    Molecular Formula
    C11H10F3N3
    Molecular Weight
    244.23  g/mol
    InChI Key
    WWTGXYAJVXKEKL-FIBGUPNXSA-N
    1 2D Structure

    WWTGXYAJVXKEKL-FIBGUPNXSA-N

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-[4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)aniline
    2.1.2 InChI
    InChI=1S/C11H10F3N3/c1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10/h2-6H,15H2,1H3/i1D3
    2.1.3 InChI Key
    WWTGXYAJVXKEKL-FIBGUPNXSA-N
    2.1.4 Canonical SMILES
    CC1=CN(C=N1)C2=CC(=CC(=C2)N)C(F)(F)F
    2.1.5 Isomeric SMILES
    [2H]C([2H])([2H])C1=CN(C=N1)C2=CC(=CC(=C2)N)C(F)(F)F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1246815-34-8

    2. 3-[4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)aniline

    2.3 Create Date
    2013-11-01
    3 Chemical and Physical Properties
    Molecular Weight 244.23 g/mol
    Molecular Formula C11H10F3N3
    XLogP32.3
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count1
    Exact Mass244.10151206 g/mol
    Monoisotopic Mass244.10151206 g/mol
    Topological Polar Surface Area43.8 Ų
    Heavy Atom Count17
    Formal Charge0
    Complexity269
    Isotope Atom Count3
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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