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Molecule
Riluzole
CAS: 1744-22-5 · C8H5F3N2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1744-22-5
- Molecular Formula
- C8H5F3N2OS
- Molecular Mass
- 234.20 g/mol
Identifiers
CAS Registry Number
1744-22-5
SMILES
N=c1[nH]c2ccc(OC(F)(F)F)cc2s1
InChI Key
FTALBRSUTCGOEG-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)
Names and Synonyms
- Riluzole Synonym
- 2-Benzothiazolamine, 6-(trifluoromethoxy)- Synonym
- Benzothiazole, 2-amino-6-(trifluoromethoxy)- Synonym
- 6-(Trifluoromethoxy)-2-benzothiazolamine Synonym
- 2-Amino-6-(trifluoromethoxy)benzothiazole Synonym
- PK 26124 Synonym
- Riluzole Synonym
- RP 54274 Synonym
- 6-(Trifluoromethoxy)-2-aminobenzothiazole Synonym
- Rilutek Synonym
- 6-(Trifluoromethoxy)-1,3-benzothiazol-2-ylamine Synonym
- 6-Trifluoromethoxybenzothiazol-2-ylamine Synonym
- 6-(Trifluoromethoxy)-1,3-benzothiazol-2-amine Synonym
- 6-Trifluoromethoxybenzo[d]thiazol-2-amine Synonym
- Rilutor Synonym
- BHV 0233 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.20 g/mol | CAS Common Chemistry |
| 234.20199999999997 g/mol | RDKit | |
| 234.202 g/mol | RDKit | |
| 234.195 g/mol | chempirical lib | |
| Canonical SMILES | FC(F)(F)OC=1C=CC=2N=C(SC2C1)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=FTALBRSUTCGOEG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117-119 °C | CAS Common Chemistry |
| Name | Riluzole | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 48.870000000000005 Ų | RDKit |
| 48.87 Ų | RDKit | |
| LogP | 2.60747 | RDKit |
| 2.6075 | RDKit | |
| Molar Refractivity | 48.71340000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 234.00746844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 234.20 g/mol. Edit any field — others recompute live.
