CAS 103146-25-4

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5 End Use APIs
62 Related Intermediates

Chemistry

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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

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 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 Formula	C₂₀H₂₃FN₂O₂
Molecular Weight	342.4 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	342.17435614 g/mol
Monoisotopic Mass	342.17435614 g/mol
Topological Polar Surface Area	67.5 Å²
Heavy Atom Count	25
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	1