Back to Search
Molecule
Citalopram
CAS: 59729-33-8 · C20H21FN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 59729-33-8
- Molecular Formula
- C20H21FN2O
- Molecular Mass
- 324.40 g/mol
Identifiers
CAS Registry Number
59729-33-8
SMILES
CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChI Key
WSEQXVZVJXJVFP-UHFFFAOYSA-N
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
Names and Synonyms
- Citalopram Synonym
- 5-Isobenzofurancarbonitrile, 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro- Synonym
- 1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofurancarbonitrile Synonym
- Lu 10-171 Synonym
- Citalopram Synonym
- Nitalapram Synonym
- (±)-Citalopram Synonym
- 1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile Synonym
- Bonitrile Synonym
- 1-(3-Dimethylaminopropyl)-1-(4-fluorophenyl)-5-cyanophthalan Synonym
- Prepram Synonym
- 1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 324.40 g/mol | CAS Common Chemistry |
| 324.39900000000006 g/mol | RDKit | |
| 324.399 g/mol | RDKit | |
| Boiling Point | 178 °C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=WSEQXVZVJXJVFP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156-157 °C | 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 |
| 3.813 | RDKit | |
| 3.9 | chempirical lib | |
| Molar Refractivity | 90.91400000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.35 | RDKit |
| Exact Mass | 324.16379151200005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 324.40 g/mol. Edit any field — others recompute live.
