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    CAS 220352-36-3

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 220352-36-3, (1r,2r)-2-(3,4-difluorophenyl)cyclopropane-1-carboxylic acid, Trans-2-(3,4-difluoro-phenyl)-cyclopropanecarboxylic acid, 1006614-50-1, Trans-2-(3,4-difluorophenyl)cyclopropanecarboxylic acid, (1r,2r)-2-(3,4-difluorophenyl)-cyclopropanecarboxylic acid
    Molecular Formula
    C10H8F2O2
    Molecular Weight
    198.17  g/mol
    InChI Key
    CSLVZAGSOJLXCT-NKWVEPMBSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1R,2R)-2-(3,4-difluorophenyl)cyclopropane-1-carboxylic acid
    2.1.2 InChI
    InChI=1S/C10H8F2O2/c11-8-2-1-5(3-9(8)12)6-4-7(6)10(13)14/h1-3,6-7H,4H2,(H,13,14)/t6-,7+/m0/s1
    2.1.3 InChI Key
    CSLVZAGSOJLXCT-NKWVEPMBSA-N
    2.1.4 Canonical SMILES
    C1C(C1C(=O)O)C2=CC(=C(C=C2)F)F
    2.1.5 Isomeric SMILES
    C1[C@H]([C@@H]1C(=O)O)C2=CC(=C(C=C2)F)F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 220352-36-3

    2. (1r,2r)-2-(3,4-difluorophenyl)cyclopropane-1-carboxylic Acid

    3. Trans-2-(3,4-difluoro-phenyl)-cyclopropanecarboxylic Acid

    4. 1006614-50-1

    5. Trans-2-(3,4-difluorophenyl)cyclopropanecarboxylic Acid

    6. (1r,2r)-2-(3,4-difluorophenyl)-cyclopropanecarboxylic Acid

    7. Mfcd22201080

    8. Schembl248384

    9. Amy3283

    10. Dtxsid60431457

    11. Cs-m1813

    12. Cyclopropanecarboxylic Acid, 2-(3,4-difluorophenyl)-, (1r,2r)-

    13. Ac9689

    14. Akos016844814

    15. Cs-14545

    16. En300-1655713

    17. Trans-2-(3,4-difluorophenyl)cyclopropanecarboxylicacid

    18. Z2307311644

    19. (1r,2r)-2-(3,4-difluorophenyl) Cyclopropane Carboxylic Acid

    20. (1r,2r)-2-(3,4-difluorophenyl)-1-cyclopropanecarboxylic Acid

    21. (1r,2r)-2-(3,4-difluorophenyl)cyclopropane Carboxylic Acid

    22. Rac-(1r,2r)-2-(3,4-difluorophenyl)cyclopropane-1-carboxylic Acid

    23. (1r,2s)-2-(3,4-difluorophenyl)cyclopropanaminium (2r)hydroxy(phenyl)ethanoate

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 198.17 g/mol
    Molecular Formula C10H8F2O2
    XLogP31.8
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count2
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area37.3
    Heavy Atom Count14
    Formal Charge0
    Complexity244
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1