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Flunixin
CAS: 38677-85-9 | C14H11F3N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38677-85-9
Molecular Formula:
C14H11F3N2O2
Molecular Mass:
296.25 g/mol
Names and Synonyms:
Flunixin
2-(2-Methyl-3-trifluoromethylanilino)nicotinic acid
3-Pyridinecarboxylic acid, 2-[[2-methyl-3-(trifluoromethyl)phenyl]amino]-
2-[[2-Methyl-3-(trifluoromethyl)phenyl]amino]-3-pyridinecarboxylic acid
Flunixin
Sch 14714
Identifiers:
SMILES:
Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F
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)
Key Properties
Melting Point
226-228 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 296.25 g/mol | CAS Common Chemistry |
| 296.248 g/mol | RDKit | |
| 296.077262252 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 |
| LogP | 3.850620000000002 | RDKit |
| Molar Refractivity | 70.66000000000001 | RDKit |
