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    CAS 103146-25-4

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 103146-25-4, 4-(4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl)-3-(hydroxymethyl)benzonitrile, Citadiol, (+/-)-citadiol, Citadiol, (+/-)-, 2fz7ld4b44
    Molecular Formula
    C20H23FN2O2
    Molecular Weight
    342.4  g/mol
    InChI Key
    GNULRNVWXYXBQY-UHFFFAOYSA-N
    FDA UNII
    2FZ7LD4B44
    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
    2.1.2 InChI
    InChI=1S/C20H23FN2O2/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
    2.1.3 InChI Key
    GNULRNVWXYXBQY-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
    2.2 Other Identifiers
    2.2.1 UNII
    2FZ7LD4B44
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Citadiol

    2. Ctd Compound

    2.3.2 Depositor-Supplied Synonyms

    1. 103146-25-4

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

    3. Citadiol

    4. (+/-)-citadiol

    5. Citadiol, (+/-)-

    6. 2fz7ld4b44

    7. 4-(4-(dimethylamino)-1-(4'-fluorophenyl)-1-(hydroxy)butyl)-3-(hydroxymethyl)benzonitrile

    8. 4-(4-dimethylamino-1-(4'-fluorophenyl)-1-hydroxy-1-butyl)-3-hydroxymethyl Benzonitrile

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

    10. Unii-2fz7ld4b44

    11. Schembl679

    12. Ec 430-780-1

    13. Ar-011/42531550

    14. Citalopram Related Compound Ii

    15. Dtxsid60908215

    16. Bcp14008

    17. Mfcd06795501

    18. Akos015896132

    19. (r,s)-4-(4-dimethylamino-1-(4-fluorophenyl)-1-hydroxybutyl)-3-(hydroxymethyl)benzonitrile

    20. Ac-27033

    21. Bs-14320

    22. Db-070955

    23. Cs-0198841

    24. Ft-0651613

    25. Ft-0773664

    26. D94866

    27. 146d254

    28. A800683

    29. Q27254689

    30. 3-(hydroxymethyl)-4-[1-hydroxy-1-(4-fluorophenyl)-4-(dimethylamino)butyl]benzonitrile

    31. 4-[(4-dimethylamino)-1-(4-fluorophenyl)-1-hydroxy-1-butyl]-3-(hydroxylmethyl)-benzonitrile

    32. (rs)-(+) 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxy-1-butyl]-3-(hydroxymethyl)-benzonitrile

    33. (rs)-(+/-)4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxy-1-butyl]-3-(hydroxymethyl)-benzonitrile

    34. 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-oxidanyl-butyl]-3-(hydroxymethyl)benzenecarbonitrile

    35. Benzonitrile,4-[(1s)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-

    36. Citalopram Hydrobromide Impurity, 4-(4-dimethylamino-1-(4'-fluorophenyl)-1-hydroxy-1-butyl)-3-hydroxymethyl Benzonitrile- [usp Impurity]

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 342.4 g/mol
    Molecular Formula C20H23FN2O2
    XLogP32.2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count7
    Exact Mass342.17435614 g/mol
    Monoisotopic Mass342.17435614 g/mol
    Topological Polar Surface Area67.5 Ų
    Heavy Atom Count25
    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 Count1