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(+)-Citalopram
CAS: 128196-01-0 | C20H21FN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
128196-01-0
Molecular Formula:
C20H21FN2O
Molecular Mass:
324.40 g/mol
Names and Synonyms:
(+)-Citalopram
5-Isobenzofurancarbonitrile, 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-, (1S)-
5-Isobenzofurancarbonitrile, 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-, (S)-
(1S)-1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofurancarbonitrile
S-(+)-Citalopram
Escitalopram
(S)-Citalopram
(+)-(S)-1-(3-(Dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile
(+)-Citalopram
Seroplex
(+)-(S)-Citalopram
(1S)-1-(3-(Dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile
(1S)-1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
Identifiers:
SMILES:
CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChI:
InChI=1S/C20H21FN2O/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/t20-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 324.40 g/mol | CAS Common Chemistry |
| 324.39900000000006 g/mol | RDKit | |
| 324.16379151200005 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C2C(=C1)COC2(C3=CC=C(F)C=C3)CCCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H21FN2O/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/t20-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WSEQXVZVJXJVFP-FQEVSTJZSA-N | CAS Common Chemistry |
| Name | (+)-Citalopram | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 36.26 Ų | RDKit |
| LogP | 3.812980000000003 | RDKit |
| Molar Refractivity | 90.91400000000006 | RDKit |
