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    CAS 915087-26-2

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    CAS 915087-26-2
    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
    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
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