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    CAS 230615-59-5

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 230615-59-5, 1-(7,8-dinitro-4,5-dihydro-1h-1,5-methanobenzo[d]azepin-3(2h)-yl)-2,2,2-trifluoroethanone, 3-(trifluoroacetyl)-7,8-dinitro-4,5-dihydro-1h-1,5-methanobenzo[d]azepine, 1-(4,5-dinitro-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)-2,2,2-trifluoroethanone, Ethanone, 2,2,2-trifluoro-1-(1,2,4,5-tetrahydro-7,8-dinitro-1,5-methano-3h-3-benzazepin-3-yl)-, Ethanone,2,2,2-trifluoro-1-(1,2,4,5-tetrahydro-7,8-dinitro-1,5-methano-3h-3-benzazepin-3-yl)-
    Molecular Formula
    C13H10F3N3O5
    Molecular Weight
    345.23  g/mol
    InChI Key
    BDTXJBWOCIFUMR-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-(4,5-dinitro-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)-2,2,2-trifluoroethanone
    2.1.2 InChI
    InChI=1S/C13H10F3N3O5/c14-13(15,16)12(20)17-4-6-1-7(5-17)9-3-11(19(23)24)10(18(21)22)2-8(6)9/h2-3,6-7H,1,4-5H2
    2.1.3 InChI Key
    BDTXJBWOCIFUMR-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1C2CN(CC1C3=CC(=C(C=C23)[N+](=O)[O-])[N+](=O)[O-])C(=O)C(F)(F)F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 230615-59-5

    2. 1-(7,8-dinitro-4,5-dihydro-1h-1,5-methanobenzo[d]azepin-3(2h)-yl)-2,2,2-trifluoroethanone

    3. 3-(trifluoroacetyl)-7,8-dinitro-4,5-dihydro-1h-1,5-methanobenzo[d]azepine

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

    5. Ethanone, 2,2,2-trifluoro-1-(1,2,4,5-tetrahydro-7,8-dinitro-1,5-methano-3h-3-benzazepin-3-yl)-

    6. Ethanone,2,2,2-trifluoro-1-(1,2,4,5-tetrahydro-7,8-dinitro-1,5-methano-3h-3-benzazepin-3-yl)-

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

    8. 1-(7,8-dinitro-4,5-dihydro-1h-1,5-methanobenzo-[d]azepin-3(2h)-yl)-2,2,2-trifluoroethanone

    9. Vareniline

    10. Schembl1903629

    11. Dtxsid90619029

    12. Bcp10356

    13. Cs-b0006

    14. Mfcd10566032

    15. Mfcd22208548

    16. Akos016009780

    17. Ac-9011

    18. 1-(7,8-dinitro-1,2,4,5-tetrahydro-3h-1,5-methano-3-benzazepin-3-yl)-2,2,2-trifluoroethan-1-one

    19. 2,2,2-trifluoro-1-(1,2,4,5-tetrahydro-7,8-dinitro-1,5-methano-3h-3-benzazepin-3-yl)ethanone

    20. As-74544

    21. Sy041559

    22. Ft-0675012

    23. J-014967

    24. 7,8-dinitro-2,3,4,5-tetrahydro-3-(trifluoroacetyl)-1,5-methano-1h-3-benzazepine

    25. 1 -(4,5-dinitro-10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl)-2,2,2-trifluoro-ethanone

    26. 1-(4, 5-dinitro-10-aza-tricyclo(6.3.1.02.7]dodeca-2(7), 3,5-trien-10-yl)-2,2,2-trifluoro-ethanone

    27. 1-(4,5-dinitro-10-aza-tricyclo[6.3.1.0]dodeca-2,4-6-trien-10-yl)-2,2,2-trifluoroethanone

    28. 1-(4,5-dinitro-10-aza-tricyclo[6.3.1.02,7 ]dodeca-2(7), 3,5-trien-10-yl)-2,2,2-triflouro-ethanone

    29. 1-(4,5-dinitro-10-aza-tricyclo[6.3.1.02,7]dodeca-2(7), 3,5-trien-10-yl)-2,2,2-trifluoro-ethanone

    30. 1-(4,5-dinitro-10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl)-2,2,2-trifloro-ethanone

    31. 1-(4,5-dinitro-10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl)-2,2,2-triflouroethanone

    32. 1-(4,5-dinitro-10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-10-yl)-2,2,2-trifluoro-ethanone

    33. 1-(4,5-dinitro-10-aza-tricyclo[6.3.1.02.7]dodeca-2(7), 3,5-trien-10-yl)-2,2,2-trifluoro-ethanone

    34. 1-(4,5-dinitro-10-aza-tricyclo[6.3.1.02.7]dodeca-2(7), 3,5-trien-10-yl)-2.2,2-trifluoro-ethanone

    35. 1-(4,5-dinitro-10-aza-tricyclo[6.3.1.02.7]dodeca-2(7),3,5-trien-10-yl)-2,2,2-trifluoro-ethanone

    36. 1-(4,5-dinitro-10-aza-tricyclo[6.3.1.02.7]dodeca-2(7),3.5-trien-10-yl)-2.2.2-trifluoro-ethanone

    37. 1-{4,5-dinitro-10-azatricyclo[6.3.1.0(2),?]dodeca-2(7),3,5-trien-10-yl}-2,2,2-trifluoroethan-1-one

    2.3 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 345.23 g/mol
    Molecular Formula C13H10F3N3O5
    XLogP32.2
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count0
    Exact Mass345.05725491 g/mol
    Monoisotopic Mass345.05725491 g/mol
    Topological Polar Surface Area112 Ų
    Heavy Atom Count24
    Formal Charge0
    Complexity537
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1