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Molecule
Quazepam
CAS: 36735-22-5 · C17H11ClF4N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 36735-22-5
- Molecular Formula
- C17H11ClF4N2S
- Molecular Mass
- 386.80 g/mol
Identifiers
CAS Registry Number
36735-22-5
SMILES
Fc1ccccc1C1=NCC(=S)N(CC(F)(F)F)c2ccc(Cl)cc21
InChI Key
IKMPWMZBZSAONZ-UHFFFAOYSA-N
InChI
InChI=1S/C17H11ClF4N2S/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2
Names and Synonyms
- Quazepam Common Name
- 2H-1,4-Benzodiazepine-2-thione, 7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1-(2,2,2-trifluoroethyl)- Synonym
- 7-Chloro-5-(2-fluorophenyl)-1,3-dihydro-1-(2,2,2-trifluoroethyl)-2H-1,4-benzodiazepine-2-thione Synonym
- 7-Chloro-1-(2,2,2-trifluoroethyl)-1,3-dihydro-5-(o-fluorophenyl)-2H-1,4-benzodiazepine-2-thione Synonym
- 7-Chloro-1-(2,2,2-trifluoroethyl)-1,3-dihydro-5-(2-fluorophenyl)-2H-1,4-benzodiazepine-2-thione Synonym
- Quazepam Synonym
- Sch 16134 Synonym
- Oniria Synonym
- Selepam Synonym
- Prosedar Synonym
- Dormalin Synonym
- Quazium Synonym
- Doral Synonym
- NSC 309702 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 386.80 g/mol | CAS Common Chemistry |
| 386.8010000000001 g/mol | RDKit | |
| 386.801 g/mol | RDKit | |
| 386.791 g/mol | chempirical lib | |
| Canonical SMILES | FC=1C=CC=CC1C2=NCC(=S)N(C=3C=CC(Cl)=CC23)CC(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C17H11ClF4N2S/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IKMPWMZBZSAONZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 137.5-139 °C | CAS Common Chemistry |
| Name | Quazepam | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 15.6 Ų | RDKit |
| LogP | 5.026200000000003 | RDKit |
| 5.0262 | RDKit | |
| 5.0 | chempirical lib | |
| Molar Refractivity | 94.35700000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1765 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 386.026759912 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 386.80 g/mol. Edit any field — others recompute live.
