CAS 717133-25-0

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26 Related Intermediates

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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

CAS 717133-25-0

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 Formula	C₂₀H₂₄ClFN₂O₂
Molecular Weight	378.9 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	378.1510339 g/mol
Monoisotopic Mass	378.1510339 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