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Leflunomide
CAS: 75706-12-6 | C12H9F3N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
75706-12-6
Molecular Formula:
C12H9F3N2O2
Molecular Mass:
270.21 g/mol
Names and Synonyms:
Leflunomide
Cleft
Repso
Avara
Lefumide
4-Isoxazolecarboxamide, 5-methyl-N-[4-(trifluoromethyl)phenyl]-
5-Methyl-N-[4-(trifluoromethyl)phenyl]-4-isoxazolecarboxamide
HWA 486
Leflunomide
SU 101
SU 101 (pharmaceutical)
Arava
Leflunomida
Leflunomidum
Identifiers:
SMILES:
Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1
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)
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 | 270.21 g/mol | CAS Common Chemistry |
| 270.061612188 g/mol | RDKit | |
| 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 |
| LogP | 3.2541200000000012 | RDKit |
| Molar Refractivity | 60.63720000000001 | RDKit |
