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Molecule
Rufinamide
CAS: 106308-44-5 · C10H8F2N4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 106308-44-5
- Molecular Formula
- C10H8F2N4O
- Molecular Mass
- 238.20 g/mol
Identifiers
CAS Registry Number
106308-44-5
SMILES
N=C(O)c1cn(Cc2c(F)cccc2F)nn1
InChI Key
POGQSBRIGCQNEG-UHFFFAOYSA-N
InChI
InChI=1S/C10H8F2N4O/c11-7-2-1-3-8(12)6(7)4-16-5-9(10(13)17)14-15-16/h1-3,5H,4H2,(H2,13,17)
Names and Synonyms
- Rufinamide Synonym
- 1H-1,2,3-Triazole-4-carboxamide, 1-[(2,6-difluorophenyl)methyl]- Synonym
- 1-[(2,6-Difluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide Synonym
- CGP 33101 Synonym
- Rufinamide Synonym
- RUF 331 Synonym
- Inovelon Synonym
- E 2080 Synonym
- 1-[(2,6-Difiuorophenyl)methyl]-1H-1,2,3-triazole-4 carboxamide Synonym
- Banzel Synonym
- 1-(2,6-Difluorobenzyl)-1H-1,2,3-triazole-4-carboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.20 g/mol | CAS Common Chemistry |
| 238.197 g/mol | RDKit | |
| 239.205 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N)C=1N=NN(C1)CC=2C(F)=CC=CC2F | CAS Common Chemistry |
| InChI | InChI=1S/C10H8F2N4O/c11-7-2-1-3-8(12)6(7)4-16-5-9(10(13)17)14-15-16/h1-3,5H,4H2,(H2,13,17) | CAS Common Chemistry |
| InChI Key | InChIKey=POGQSBRIGCQNEG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 236-237 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | Rufinamide | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.78999999999999 Ų | RDKit |
| 74.79 Ų | RDKit | |
| 68.62 Ų | chempirical lib | |
| LogP | 1.4879699999999998 | RDKit |
| 1.488 | RDKit | |
| Molar Refractivity | 54.93950000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 238.066617316 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 |
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200 ppm
180
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20
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| 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.
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MW = 238.20 g/mol. Edit any field — others recompute live.
