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Molecule
Talniflumate
CAS: 66898-62-2 · C21H13F3N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 66898-62-2
- Molecular Formula
- C21H13F3N2O4
- Molecular Mass
- 414.34 g/mol
Identifiers
CAS Registry Number
66898-62-2
SMILES
O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChI Key
ANMLJLFWUCQGKZ-UHFFFAOYSA-N
InChI
InChI=1S/C21H13F3N2O4/c22-21(23,24)12-5-3-6-13(11-12)26-17-16(9-4-10-25-17)19(28)30-20-15-8-2-1-7-14(15)18(27)29-20/h1-11,20H,(H,25,26)
Names and Synonyms
- Talniflumate Synonym
- 3-Pyridinecarboxylic acid, 2-[[3-(trifluoromethyl)phenyl]amino]-, 1,3-dihydro-3-oxo-1-isobenzofuranyl ester Synonym
- Talniflumate Synonym
- Somalgen Synonym
- BA 7602-06 Synonym
- (3-Oxo-1H-2-benzofuran-1-yl) 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate Synonym
- SML 1710 Synonym
- 2-(3-Trifluoromethyl-phenylamino)-nicotinic acid 3-oxo-1,3-dihydro-isobenzofuran-1-yl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 414.34 g/mol | CAS Common Chemistry |
| 414.3390000000001 g/mol | RDKit | |
| 414.339 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1OC(=O)C=2C=CC=CC21)C3=CC=CN=C3NC4=CC=CC(=C4)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C21H13F3N2O4/c22-21(23,24)12-5-3-6-13(11-12)26-17-16(9-4-10-25-17)19(28)30-20-15-8-2-1-7-14(15)18(27)29-20/h1-11,20H,(H,25,26) | CAS Common Chemistry |
| InChI Key | InChIKey=ANMLJLFWUCQGKZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 165-166 °C | CAS Common Chemistry |
| Name | Talniflumate | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 77.52000000000001 Ų | RDKit |
| 77.52 Ų | RDKit | |
| 76.99 Ų | chempirical lib | |
| LogP | 4.870000000000003 | RDKit |
| 4.87 | RDKit | |
| Molar Refractivity | 98.9777 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0952 | RDKit |
| 0.1 | chempirical lib | |
| Exact Mass | 414.08274155600003 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 |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 414.34 g/mol. Edit any field — others recompute live.
