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    Technical details about CAS 1289942-66-0, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 1289942-66-0

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    2D Structure
    1. Also known as: 1289942-66-0, N-[3-fluoro-4-[(methylamino)carbonyl]phenyl]-2-methylalanine, Enzalutamide its-2, Mfcd22581651, 2-[3-fluoro-4-(methylcarbamoyl)anilino]-2-methylpropanoic acid, 2-((3-fluoro-4-(methylcarbamoyl)phenyl)-amino)-2-methylpropanoic acid
    Molecular Formula
    C12H15FN2O3
    Molecular Weight
    254.26  g/mol
    InChI Key
    IAAHEGARPMZSTJ-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[3-fluoro-4-(methylcarbamoyl)anilino]-2-methylpropanoic acid
    2.1.2 InChI
    InChI=1S/C12H15FN2O3/c1-12(2,11(17)18)15-7-4-5-8(9(13)6-7)10(16)14-3/h4-6,15H,1-3H3,(H,14,16)(H,17,18)
    2.1.3 InChI Key
    IAAHEGARPMZSTJ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)(C(=O)O)NC1=CC(=C(C=C1)C(=O)NC)F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1289942-66-0

    2. N-[3-fluoro-4-[(methylamino)carbonyl]phenyl]-2-methylalanine

    3. Enzalutamide Its-2

    4. Mfcd22581651

    5. 2-[3-fluoro-4-(methylcarbamoyl)anilino]-2-methylpropanoic Acid

    6. 2-((3-fluoro-4-(methylcarbamoyl)phenyl)-amino)-2-methylpropanoic Acid

    7. 2-[[3-fluoro-4-(methylcarbamoyl)phenyl]amino]-2-methylpropanoic Acid

    8. 2-(3-fluoro-4-methylcarbamoyl-phenylamino)-2-methyl-propionic Acid

    9. 2-[3-fluoro-4-(methylcarbamoyl)anilino]-2-methyl-propanoic Acid

    10. Schembl1646774

    11. Alanine, N-[3-fluoro-4-[(methylamino)carbonyl]phenyl]-2-methyl-

    12. Amy16509

    13. Cs-m2260

    14. Hy-i0124

    15. Zinc85577566

    16. Akos024262437

    17. Ac-31315

    18. As-10193

    19. Sy116162

    20. Ft-0696838

    21. A850065

    22. 2-((3-fluoro-4-(methylcarbamoyl)phenyl)amino)-2-methylpropanoicacid

    23. 2-(4-(methylcarbamoyl)-3-fluorophenylamino)-2-methylpropanoic Acid

    24. 2-((3-fluoro-4-(methylcarbamoyl)phenyl)amino)-2-methyl Propanoic Acid

    25. 2-(3-fluoro-4-(methylcarbamoyl)phenylamino)-2-methylpropanoic Acid;2-[[3-fluoro-4-(methylcarbamoyl)phenyl]amino]-2-methylpropanoic Acid

    2.3 Create Date
    2012-11-30
    3 Chemical and Physical Properties
    Molecular Weight 254.26 g/mol
    Molecular Formula C12H15FN2O3
    XLogP31.5
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count4
    Exact Mass254.10667051 g/mol
    Monoisotopic Mass254.10667051 g/mol
    Topological Polar Surface Area78.4 Ų
    Heavy Atom Count18
    Formal Charge0
    Complexity333
    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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