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    CAS 103146-26-5

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 103146-26-5, Citadiol hydrobromide, 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile hydrobromide, 5g2rc58g1k, 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile monohydrobromide, 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;hydrobromide
    Molecular Formula
    C20H24BrFN2O2
    Molecular Weight
    423.3  g/mol
    InChI Key
    RVGFHORHCHHPCZ-UHFFFAOYSA-N
    FDA UNII
    5G2RC58G1K
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;hydrobromide
    2.1.2 InChI
    InChI=1S/C20H23FN2O2.BrH/c1-23(2)11-3-10-20(25,17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24;/h4-9,12,24-25H,3,10-11,14H2,1-2H3;1H
    2.1.3 InChI Key
    RVGFHORHCHHPCZ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN(C)CCCC(C1=CC=C(C=C1)F)(C2=C(C=C(C=C2)C#N)CO)O.Br
    2.2 Other Identifiers
    2.2.1 UNII
    5G2RC58G1K
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 103146-26-5

    2. Citadiol Hydrobromide

    3. 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile Hydrobromide

    4. 5g2rc58g1k

    5. 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile Monohydrobromide

    6. 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;hydrobromide

    7. Benzonitrile, 4-(4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl)-3-(hydroxymethyl)-, Hydrobromide (1:1)

    8. 4-[4-(dimethylamino)-1-(4'-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile

    9. Citadiol Hydrobromide (4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile Hydrobromide)

    10. C20h24brfn2o2

    11. Unii-5g2rc58g1k

    12. Citadiol Hbr

    13. Schembl3623042

    14. Dtxsid60582039

    15. Amy40957

    16. Bcp14000

    17. Mfcd08436978

    18. Akos015918319

    19. Ac-5999

    20. Ac-27034

    21. As-15377

    22. Cs-0144225

    23. Ft-0658033

    24. D78142

    25. 146d265

    26. A855311

    27. Q27262055

    28. 4-(4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl)-3-(hydroxymethyl)benzonitrile Hbr

    29. (r)-4-(4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl)-3-(hydroxymethyl)benzonitrile Hydrobromide;citadiol Hbr

    30. 4-(4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl)-3-(hydroxymethyl)benzonitrilehydrobromide

    31. 4-[4-(dimethylamino)-1-(4-fluoro-phenyl)-1-hydroxy-butyl]-3-hydroxymethyl-benzonitrile Hydrobromide

    32. 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl) Benzonitrile Hydrobromide

    33. 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-benzonitrile Monohydrobromide

    34. 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-benzonitrile,monohydrobromide

    35. 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile--hydrogen Bromide (1/1)

    2.4 Create Date
    2007-06-18
    3 Chemical and Physical Properties
    Molecular Weight 423.3 g/mol
    Molecular Formula C20H24BrFN2O2
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count7
    Exact Mass422.10052 g/mol
    Monoisotopic Mass422.10052 g/mol
    Topological Polar Surface Area67.5 Ų
    Heavy Atom Count26
    Formal Charge0
    Complexity456
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2