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    CAS 101987-86-4

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 101987-86-4, Ethyl 3-chloro-2,4,5-trifluorobenzoylacetate, Ethyl beta-(3-chloro-2,4,5-trifluorophenyl)-beta-oxopropionate, Ethyl3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate, Ethyl 2-(3-chloro-2,4,5-trifluorobenzoyl)acetate, Ambz0381
    Molecular Formula
    C11H8ClF3O3
    Molecular Weight
    280.63  g/mol
    InChI Key
    LZMXLCPYJNRWNQ-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate
    2.1.2 InChI
    InChI=1S/C11H8ClF3O3/c1-2-18-8(17)4-7(16)5-3-6(13)11(15)9(12)10(5)14/h3H,2,4H2,1H3
    2.1.3 InChI Key
    LZMXLCPYJNRWNQ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCOC(=O)CC(=O)C1=CC(=C(C(=C1F)Cl)F)F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 101987-86-4

    2. Ethyl 3-chloro-2,4,5-trifluorobenzoylacetate

    3. Ethyl Beta-(3-chloro-2,4,5-trifluorophenyl)-beta-oxopropionate

    4. Ethyl3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate

    5. Ethyl 2-(3-chloro-2,4,5-trifluorobenzoyl)acetate

    6. Ambz0381

    7. Schembl3190199

    8. Dtxsid90448957

    9. Bcp10400

    10. Ab2837

    11. Mfcd09037898

    12. Zinc22006763

    13. 3-(3-chloro-2,4,5-trifluoro-phenyl)-3-oxo-propionic Acid Ethyl Ester

    14. Akos005762853

    15. Am85449

    16. Ac-22721

    17. Ds-15133

    18. Db-001363

    19. Ft-0697180

    20. 987e864

    21. J-520862

    22. 3-chloro-2,4,5-trifluoro-beta-oxo-benzenepropanoic Acid Ethyl Ester

    23. Benzenepropanoic Acid, 3-chloro-2,4,5-trifluoro-beta-oxo-, Ethyl Ester

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 280.63 g/mol
    Molecular Formula C11H8ClF3O3
    XLogP32.9
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count5
    Exact Mass280.0114063 g/mol
    Monoisotopic Mass280.0114063 g/mol
    Topological Polar Surface Area43.4 Ų
    Heavy Atom Count18
    Formal Charge0
    Complexity327
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1