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Molecule
Leflunomide
CAS: 75706-12-6 · C12H9F3N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 75706-12-6
- Molecular Formula
- C12H9F3N2O2
- Molecular Mass
- 270.21 g/mol
Identifiers
CAS Registry Number
75706-12-6
SMILES
Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChI Key
VHOGYURTWQBHIL-UHFFFAOYSA-N
InChI
InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)
Names and Synonyms
- Leflunomide Common Name
- Cleft Synonym
- Repso Synonym
- Avara Synonym
- Lefumide Synonym
- 4-Isoxazolecarboxamide, 5-methyl-N-[4-(trifluoromethyl)phenyl]- Synonym
- 5-Methyl-N-[4-(trifluoromethyl)phenyl]-4-isoxazolecarboxamide Synonym
- HWA 486 Synonym
- Leflunomide Synonym
- SU 101 Synonym
- SU 101 (pharmaceutical) Synonym
- Arava Synonym
- Leflunomida Synonym
- Leflunomidum Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.21 g/mol | CAS Common Chemistry |
| 271.218 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1=CC=C(C=C1)C(F)(F)F)C=2C=NOC2C | CAS Common Chemistry |
| InChI | InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=VHOGYURTWQBHIL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Leflunomide | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 55.13 Ų | RDKit |
| 50.69 Ų | chempirical lib | |
| LogP | 3.2541200000000012 | RDKit |
| 3.2541 | RDKit | |
| Molar Refractivity | 60.63720000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 270.061612188 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 270.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H9F3N2O2.
