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CAS 103146-25-4
PharmaCompass
CAS 103146-25-4
Also known as: 103146-25-4, 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile, 4-(4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl)-3-(hydroxymethyl)benzonitrile, Ar-011/42531550, Ak-46285, Benzonitrile,4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-
Molecular Formula
C20H23FN2O2
Molecular Weight
342.414  g/mol
InChI Key
GNULRNVWXYXBQY-UHFFFAOYSA-N

1 2D Structure

CAS 103146-25-4

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 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 103146-25-4

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

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

4. Ar-011/42531550

5. Ak-46285

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

7. C20h23fn2o2

8. Schembl679

9. Acmc-1ak18

10. Citalopram Related Compound Ii

11. Ctk4a1779

12. Molport-003-803-945

13. Anw-46813

14. Sbb066257

15. Akos015896132

16. Ac-27033

17. Acm488787593

18. An-34179

19. Ax8093259

20. Kb-188678

21. St2405359

22. Tc-135558

23. Tl8006120

24. Bg01631201

25. Ft-0651613

26. X4389

27. 146d254

28. A800683

29. I06-1642

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

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

34. 4-[4-dimethylamino)-1-(4-fluro Phenyl)-1-hydroxybutyl]-3- (hydroxymethyl)-benzonitrile

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

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

37. 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benze Necarbonitrile

38. 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-oxidanyl-butyl]-3-(hydroxymethyl)benzenecarbonitrile

2.3 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 342.414 g/mol
Molecular Formula C20H23FN2O2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass342.174 g/mol
Monoisotopic Mass342.174 g/mol
Topological Polar Surface Area67.5 A^2
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
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