Please Wait
Applying Filters...
menu
    • menu
    LGM Pharma accelerates & optimizes the new product pathway from early development through commercialization.

    Virtual Booth

    Contact Supplier

    Munit offers scalable GMP micronization and particle size engineering to enhance drug solubility, bioavailability, and performance.

    Virtual Booth

    Contact Supplier

    pharmacompass-1-m-2025-11-03

    Virtual Booth

    An Enquiry

    Mission CDMO team brings reliability, resourcefulness, & responsiveness in executing your development project.

    Virtual Booth

    Contact Supplier

    Jai Radhe Sales is your partner for all your sourcing needs.

    Virtual Booth

    Contact Supplier

    pharmacompass-2-m-2025-11-03

    Virtual Booth

    An Enquiry

    Menu

    CAS 717133-25-0

    BUILDING BLOCK

    PharmaCompass
    Xls

    Filters

    clear-filterReset all filters
    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