CAS 103146-26-5

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1 Intermediates

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Chemistry

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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

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 Formula	C₂₀H₂₄BrFN₂O₂
Molecular Weight	423.3 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	422.10052 g/mol
Monoisotopic Mass	422.10052 g/mol
Topological Polar Surface Area	67.5 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	456
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2