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Molecule
Flunixin
CAS: 38677-85-9 · C14H11F3N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38677-85-9
- Molecular Formula
- C14H11F3N2O2
- Molecular Mass
- 296.25 g/mol
Identifiers
CAS Registry Number
38677-85-9
SMILES
Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F
InChI Key
NOOCSNJCXJYGPE-UHFFFAOYSA-N
InChI
InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21)
Names and Synonyms
- Flunixin Synonym
- 2-(2-Methyl-3-trifluoromethylanilino)nicotinic acid Synonym
- 3-Pyridinecarboxylic acid, 2-[[2-methyl-3-(trifluoromethyl)phenyl]amino]- Synonym
- 2-[[2-Methyl-3-(trifluoromethyl)phenyl]amino]-3-pyridinecarboxylic acid Synonym
- Flunixin Synonym
- Sch 14714 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 296.25 g/mol | CAS Common Chemistry |
| 296.248 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=CN=C1NC2=CC=CC(=C2C)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=NOOCSNJCXJYGPE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 226-228 °C | CAS Common Chemistry |
| Name | Flunixin | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 62.22 Ų | RDKit |
| 61.69 Ų | chempirical lib | |
| LogP | 3.850620000000002 | RDKit |
| 3.8506 | RDKit | |
| Molar Refractivity | 70.66000000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 296.077262252 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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.
External Resources
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MW = 296.25 g/mol. Edit any field — others recompute live.
