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    CAS 720-94-5

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 720-94-5, 4,4,4-trifluoro-1-(p-tolyl)butane-1,3-dione, 1-(4-methylphenyl)-4,4,4-trifluorobutane-1,3-dione, L-(4-methylphenyl)-4,4,4-trifluorobutane-1,3-dione, 1,3-butanedione, 4,4,4-trifluoro-1-(4-methylphenyl)-, 4,4,4-trifluoro-1-[4-(methyl)phenyl]-butane-1,3-dione
    Molecular Formula
    C11H9F3O2
    Molecular Weight
    230.18  g/mol
    InChI Key
    WRZMHTIRFOFFPY-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-dione
    2.1.2 InChI
    InChI=1S/C11H9F3O2/c1-7-2-4-8(5-3-7)9(15)6-10(16)11(12,13)14/h2-5H,6H2,1H3
    2.1.3 InChI Key
    WRZMHTIRFOFFPY-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=CC=C(C=C1)C(=O)CC(=O)C(F)(F)F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 720-94-5

    2. 4,4,4-trifluoro-1-(p-tolyl)butane-1,3-dione

    3. 1-(4-methylphenyl)-4,4,4-trifluorobutane-1,3-dione

    4. L-(4-methylphenyl)-4,4,4-trifluorobutane-1,3-dione

    5. 1,3-butanedione, 4,4,4-trifluoro-1-(4-methylphenyl)-

    6. 4,4,4-trifluoro-1-[4-(methyl)phenyl]-butane-1,3-dione

    7. 4,4,4-trifluoro-1-p-tolylbutane-1,3-dione

    8. 4,4,4-trifluoro-1-p-tolyl-butane-1,3-dione

    9. 4,4,4-trifluoro-1-(p-tolyl)-1,3-butanedione

    10. 1-(4-methylphenyl)-4,4,4-triflurobutane-1,3-dione

    11. 3-(4-methylbenzoyl)-1,1,1-trifluoroacetone

    12. Mfcd00517909

    13. 4,4,4-trifluoro-1-(4-methylphenyl)-1,3 Butanedione

    14. Ec 615-712-2

    15. Schembl1593867

    16. Amy6849

    17. Dtxsid00338613

    18. 3-methylbut-2-enylformate

    19. Act04868

    20. Albb-006417

    21. Bcp08844

    22. Bbl010147

    23. Stk298732

    24. Akos000210504

    25. Zinc100003183

    26. Sb38445

    27. As-11425

    28. Sy038487

    29. Ft-0632874

    30. T2997

    31. 1,3-butanedione, 4,4,4-trifluoro-1-p-tolyl-

    32. 720m945

    33. A837422

    34. J-513961

    35. 1-(4-methylphenyl)-4,4,4-trifluoro-1,3-butanedione

    36. 4,4,4-trifluoro-1-(4-methylphenyl)-1,3-butanedione

    37. 1-(4-methyl-phenyl)-4,4,4-trifluoro-butane-1,3-dione

    38. 4,4,4-trifluoro-1-(4-methyl-phenyl)-butane-1,3-dione

    39. 4,4,4-trifluoro-1-(4-methylphenyl)-1,3-butanedione #

    40. 4,4,4-trifluoro-1-(4-methylphenyl)-butane-1,3-dione

    41. 4-(4'-methylphenyl)-1,1,1-trifluoro-2,4-butanedione

    42. 1-(4-methylphenyl)-4,4,4-trifluorobutane - 1,3- Dione

    43. Benzene, 1-(3-trifluoromethyl-3-hydroxypropenoyl)-4-methyl-

    44. 4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-dione, Aldrichcpr

    2.3 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 230.18 g/mol
    Molecular Formula C11H9F3O2
    XLogP32.9
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count3
    Exact Mass230.05546401 g/mol
    Monoisotopic Mass230.05546401 g/mol
    Topological Polar Surface Area34.1 Ų
    Heavy Atom Count16
    Formal Charge0
    Complexity275
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1