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    CAS 717133-25-0

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 717133-25-0, 4-(4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl)-3-(hydroxymethyl)benzonitrile hydrochloride, 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile hydrochloride, 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;hydrochloride, Cl7y6w18s5, 4-(4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxy-butyl)-3-(hydroxymethyl)benzonitrile hydrochloride
    Molecular Formula
    C20H24ClFN2O2
    Molecular Weight
    378.9  g/mol
    InChI Key
    DDEWMBUXBWUKOH-UHFFFAOYSA-N
    FDA UNII
    CL7Y6W18S5
    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;hydrochloride
    2.1.2 InChI
    InChI=1S/C20H23FN2O2.ClH/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
    DDEWMBUXBWUKOH-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.Cl
    2.2 Other Identifiers
    2.2.1 UNII
    CL7Y6W18S5
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 717133-25-0

    2. 4-(4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl)-3-(hydroxymethyl)benzonitrile Hydrochloride

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

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

    5. Cl7y6w18s5

    6. 4-(4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxy-butyl)-3-(hydroxymethyl)benzonitrile Hydrochloride

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

    8. Unii-cl7y6w18s5

    9. 4-(4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl)-3-(hydroxymethyl)benzonitrilehydrochloride

    10. 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrilehydrochloride

    11. Dtxsid70657742

    12. Akos015900617

    13. Sb82876

    14. Db-011112

    15. Ft-0652981

    16. 133d250

    17. A837302

    18. Q27275516

    19. 4-(4-(dimethylamino)-1-(4'-fluorophenyl)-1-hydroxy-butyl)-3-(hydroxymethyl)benzonitrile Hcl

    20. 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-(hydroxybutyl)-3-(hydroxymethyl)benzonitrile Hydrochloride

    21. 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile--hydrogen Chloride (1/1)

    22. 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-oxidanyl-butyl]-3-(hydroxymethyl)benzenecarbonitrile Hydrochloride

    2.4 Create Date
    2009-09-01
    3 Chemical and Physical Properties
    Molecular Weight 378.9 g/mol
    Molecular Formula C20H24ClFN2O2
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count7
    Exact Mass378.1510339 g/mol
    Monoisotopic Mass378.1510339 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