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Molecule
Efavirenz
CAS: 154598-52-4 · C14H9ClF3NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 154598-52-4
- Molecular Formula
- C14H9ClF3NO2
- Molecular Mass
- 315.68 g/mol
Identifiers
CAS Registry Number
154598-52-4
SMILES
OC1=Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
InChI Key
XPOQHMRABVBWPR-ZDUSSCGKSA-N
InChI
InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1
Names and Synonyms
- Efavirenz Synonym
- 2H-3,1-Benzoxazin-2-one, 6-chloro-4-(2-cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-, (4S)- Synonym
- 2H-3,1-Benzoxazin-2-one, 6-chloro-4-(cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-, (S)- Synonym
- 2H-3,1-Benzoxazin-2-one, 6-chloro-4-(cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-, (4S)- Synonym
- (4S)-6-Chloro-4-(2-cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-2H-3,1-benzoxazin-2-one Synonym
- L 743726 Synonym
- DMP 266 Synonym
- Efavirenz Synonym
- Sustiva Synonym
- Stocrin Synonym
- (-)-Efavirenz Synonym
- EFV Synonym
- (S)-6-Chloro-4-(2-cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-2H-3,1-benzoxazin-2-one Synonym
- (S)-4-(2-Cyclopropylethynyl)-6-chloro-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-2-one Synonym
- (S)-4-(Cyclopropylethynyl)-6-chloro-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-2-one Synonym
- (S)-Efavirenz Synonym
- (4S)-6-Chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 315.68 g/mol | CAS Common Chemistry |
| 315.67799999999994 g/mol | RDKit | |
| 315.678 g/mol | RDKit | |
| 315.675 g/mol | chempirical lib | |
| Canonical SMILES | O=C1OC(C#CC2CC2)(C3=CC(Cl)=CC=C3N1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XPOQHMRABVBWPR-ZDUSSCGKSA-N | CAS Common Chemistry |
| Melting Point | 139-141 °C | CAS Common Chemistry |
| Name | Efavirenz | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 41.82000000000001 Ų | RDKit |
| 41.82 Ų | RDKit | |
| LogP | 4.086700000000001 | RDKit |
| 4.0867 | RDKit | |
| Molar Refractivity | 70.49380000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3571 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 315.027390868 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 315.68 g/mol. Edit any field — others recompute live.
