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Also known as: 85118-27-0, 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile hydrochloride, 4dy48g26jy, 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3h-2-benzofuran-5-carbonitrile;hydrochloride, Einecs 285-680-9, Unii-4dy48g26jy
Molecular Formula
C20H22ClFN2O
Molecular Weight
360.9  g/mol
InChI Key
FXSXPIKCGLXHAW-UHFFFAOYSA-N
FDA UNII
4DY48G26JY

Citalopram Hydrochloride
1 2D Structure

Citalopram Hydrochloride

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydrochloride
2.1.2 InChI
InChI=1S/C20H21FN2O.ClH/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20;/h4-9,12H,3,10-11,14H2,1-2H3;1H
2.1.3 InChI Key
FXSXPIKCGLXHAW-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F.Cl
2.2 Other Identifiers
2.2.1 UNII
4DY48G26JY
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 85118-27-0

2. 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile Hydrochloride

3. 4dy48g26jy

4. 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3h-2-benzofuran-5-carbonitrile;hydrochloride

5. Einecs 285-680-9

6. Unii-4dy48g26jy

7. Seropram (tn)

8. Citalopram Hcl

9. Schembl1515377

10. Dtxsid101005517

11. (+/-)-citalopram Hydrochloride

12. Citalopram Hydrochloride [mart.]

13. Citalopram Hydrochloride [who-dd]

14. 1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile Monohydrochloride

15. En300-49950

16. Citalopram Hydrochloride [ep Monograph]

17. D07705

18. 118c270

19. Q27259466

20. 1-(3-dimethylaminopropyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile Hydrochloride

21. 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile--hydrogen Chloride (1/1)

22. 5-isobenzofurancarbonitrile, 1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydro-, Hydrochloride (1:1)

23. 5-isobenzofurancarbonitrile, 1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydro-, Monohydrochloride

2.4 Create Date
2005-08-08
3 Chemical and Physical Properties
Molecular Weight 360.9 g/mol
Molecular Formula C20H22ClFN2O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass360.1404692 g/mol
Monoisotopic Mass360.1404692 g/mol
Topological Polar Surface Area36.3 Ų
Heavy Atom Count25
Formal Charge0
Complexity466
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

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