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    BUILDING BLOCK

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    Chemistry

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    Also known as: 915087-26-2, 4-[(1-cyanocyclobutyl)amino]-2-fluoro-n-methylbenzamide, 4-(1-cyanocyclobutylamino)-2-fluoro-n-methylbenzamide, N-methyl-4-(1-cyanocyclobutylamino)-2-fluorobenzamide, Schembl547834, Dtxsid30657627
    Molecular Formula
    C13H14FN3O
    Molecular Weight
    247.27  g/mol
    InChI Key
    AAIGLIMPDRXLFW-UHFFFAOYSA-N
    CAS 915087-26-2
    1 2D Structure

    CAS 915087-26-2

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[(1-cyanocyclobutyl)amino]-2-fluoro-N-methylbenzamide
    2.1.2 InChI
    InChI=1S/C13H14FN3O/c1-16-12(18)10-4-3-9(7-11(10)14)17-13(8-15)5-2-6-13/h3-4,7,17H,2,5-6H2,1H3,(H,16,18)
    2.1.3 InChI Key
    AAIGLIMPDRXLFW-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CNC(=O)C1=C(C=C(C=C1)NC2(CCC2)C#N)F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 915087-26-2

    2. 4-[(1-cyanocyclobutyl)amino]-2-fluoro-n-methylbenzamide

    3. 4-(1-cyanocyclobutylamino)-2-fluoro-n-methylbenzamide

    4. N-methyl-4-(1-cyanocyclobutylamino)-2-fluorobenzamide

    5. Schembl547834

    6. Dtxsid30657627

    7. Amy23406

    8. Ab3592

    9. Mfcd09909370

    10. Zinc95093221

    11. Bs-50071

    12. Cs-0330349

    13. A915781

    14. A1-10735

    15. 4-(1-cyano-cyclobutylamino)-2-fluoro-n-methyl-benzamide

    16. N-methyl-4-(1 -cyanocyclobutylamino)-2-fluorobenzamide

    2.3 Create Date
    2009-08-10
    3 Chemical and Physical Properties
    Molecular Weight 247.27 g/mol
    Molecular Formula C13H14FN3O
    XLogP31.8
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count3
    Exact Mass247.11209024 g/mol
    Monoisotopic Mass247.11209024 g/mol
    Topological Polar Surface Area64.9 Ų
    Heavy Atom Count18
    Formal Charge0
    Complexity372
    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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