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    Seqens is an integrated global leader in pharmaceutical solutions & specialty ingredients & provides custom-made solutions.

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    AbbVie CDMO has been working with global companies to develop, manufacture & scale biopharmaceutical products.

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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: 951753-87-0, 5-isothiocyanato-3-(trifluoromethyl)pyridine-2-carbonitrile, 5-isothiocyanato-3-(trifluoromethyl)-picolinonitrile, Mfcd18382742, Schembl908840, Amy36913
    Molecular Formula
    C8H2F3N3S
    Molecular Weight
    229.18  g/mol
    InChI Key
    NQNLQGJLAVDALO-UHFFFAOYSA-N
    951753-87-0
    1 2D Structure

    951753-87-0

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-isothiocyanato-3-(trifluoromethyl)pyridine-2-carbonitrile
    2.1.2 InChI
    InChI=1S/C8H2F3N3S/c9-8(10,11)6-1-5(14-4-15)3-13-7(6)2-12/h1,3H
    2.1.3 InChI Key
    NQNLQGJLAVDALO-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=C(C=NC(=C1C(F)(F)F)C#N)N=C=S
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 951753-87-0

    2. 5-isothiocyanato-3-(trifluoromethyl)pyridine-2-carbonitrile

    3. 5-isothiocyanato-3-(trifluoromethyl)-picolinonitrile

    4. Mfcd18382742

    5. Schembl908840

    6. Amy36913

    7. At17809

    8. Ac-31087

    9. As-84072

    10. Sy129080

    11. Db-203271

    12. (5-isothiocyanato-3-(trifluoromethyl)picolinonitrile)

    13. 2-cyano-5-(isothiocyanato)-3-(trifluoromethyl)pyridine

    14. 5-isothiocyanato-3-trifluoromethylpyridine-2-carbonitrile

    15. 5-isothiocyanato-3-(trifluoromethyl)-2-pyridinecarbonitrile

    2.3 Create Date
    2008-11-03
    3 Chemical and Physical Properties
    Molecular Weight 229.18 g/mol
    Molecular Formula C8H2F3N3S
    XLogP33.2
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count1
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area81.1
    Heavy Atom Count15
    Formal Charge0
    Complexity326
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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