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Molecule
Teriflunomide
CAS: 163451-81-8 · C12H9F3N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 163451-81-8
- Molecular Formula
- C12H9F3N2O2
- Molecular Mass
- 270.21 g/mol
Identifiers
CAS Registry Number
163451-81-8
SMILES
C/C(O)=C(C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChI Key
UTNUDOFZCWSZMS-YFHOEESVSA-N
InChI
InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)/b10-7-
Names and Synonyms
- Teriflunomide Synonym
- 2-Butenamide, 2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-, (2Z)- Synonym
- 2-Butenamide, 2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-, (Z)- Synonym
- (2Z)-2-Cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-2-butenamide Synonym
- A 77-1726 Synonym
- A 1726 Synonym
- Flucyamide Synonym
- SU 20 Synonym
- Teriflunomide Synonym
- HMR 1726 Synonym
- A 771726 Synonym
- Aubagio Synonym
- Femorix Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.21 g/mol | CAS Common Chemistry |
| Canonical SMILES | N#CC(C(=O)NC1=CC=C(C=C1)C(F)(F)F)=C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)/b10-7- | CAS Common Chemistry |
| InChI Key | InChIKey=UTNUDOFZCWSZMS-YFHOEESVSA-N | CAS Common Chemistry |
| Name | Teriflunomide | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 73.11999999999999 Ų | RDKit |
| 73.12 Ų | RDKit | |
| LogP | 2.99948 | RDKit |
| 2.9995 | RDKit | |
| Molar Refractivity | 61.01550000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| 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
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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40
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.
