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    CAS 230615-51-7

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 230615-51-7, 2,3,4,5-tetrahydro-3-(trifluoroacetyl)-1,5-methano-1h-3-benzazepine, Ethanone, 2,2,2-trifluoro-1-(1,2,4,5-tetrahydro-1,5-methano-3h-3-benzazepin-3-yl)-, 1-(10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl)-2,2,2-trifluoro-ethanone, 1-(10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)-2,2,2-trifluoroethanone, Schembl1971200
    Molecular Formula
    C13H12F3NO
    Molecular Weight
    255.23  g/mol
    InChI Key
    LMOTUASGGOAXPT-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-(10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)-2,2,2-trifluoroethanone
    2.1.2 InChI
    InChI=1S/C13H12F3NO/c14-13(15,16)12(18)17-6-8-5-9(7-17)11-4-2-1-3-10(8)11/h1-4,8-9H,5-7H2
    2.1.3 InChI Key
    LMOTUASGGOAXPT-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1C2CN(CC1C3=CC=CC=C23)C(=O)C(F)(F)F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 230615-51-7

    2. 2,3,4,5-tetrahydro-3-(trifluoroacetyl)-1,5-methano-1h-3-benzazepine

    3. Ethanone, 2,2,2-trifluoro-1-(1,2,4,5-tetrahydro-1,5-methano-3h-3-benzazepin-3-yl)-

    4. 1-(10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl)-2,2,2-trifluoro-ethanone

    5. 1-(10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)-2,2,2-trifluoroethanone

    6. Schembl1971200

    7. Dtxsid30619028

    8. Cs-b0005

    9. 3-(trifluoroacetyl)-2,3,4,5-tetrahydro-1h-1,5-methano-3-benzazepine

    10. Mfcd11042282

    11. 1,5-methano-1h-3-benzazepine, 2,3,4,5-tetrahydro-3-(trifluoroacetyl)-

    12. Akos016005210

    13. Ac-9012

    14. Ds-3966

    15. Ft-0701050

    16. J-506857

    17. 1-(10-aza-tricyclo(6.3.1.02.7]dodeca-2(7),3,5-trien-10-yl)-2.2,2-trifluoro-ethanone

    18. 1-(10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl)-2,2,2trifluoro-ethanone

    19. 1-(10-aza-tricyclo[6.3.1.02.7]dodeca-2(7),3,5-trien-10-yl)-2,2,2-trifluoro-ethanone

    20. 2,2,2-trifluoro-1-(1,2,4,5-tetrahydro-3h-1,5-methano-3-benzazepin-3-yl)ethan-1-one

    21. 2,2,2-trifluoro-1-(1,2,4,5-tetrahydro-3h-1,5-methanobenzo[d]azepin-3-yl)ethan-1-one

    22. Ethanone,2,2,2-trifluoro-1-(1,2,4,5-tetrahydro-1,5-methano-3h-3-benzazepin-3-yl)-

    2.3 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 255.23 g/mol
    Molecular Formula C13H12F3NO
    XLogP32.5
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count0
    Exact Mass255.08709849 g/mol
    Monoisotopic Mass255.08709849 g/mol
    Topological Polar Surface Area20.3 Ų
    Heavy Atom Count18
    Formal Charge0
    Complexity335
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1