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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

CAS 103146-26-5
1 2D Structure

CAS 103146-26-5

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

BUILDING BLOCK

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