Back to Search
Niflumic Acid
CAS: 4394-00-7 | C13H9F3N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4394-00-7
Molecular Formula:
C13H9F3N2O2
Molecular Mass:
282.22 g/mol
Names and Synonyms:
Niflumic Acid
3-Pyridinecarboxylic acid, 2-[[3-(trifluoromethyl)phenyl]amino]-
Nicotinic acid, 2-(α,α,α-trifluoro-m-toluidino)-
2-[[3-(Trifluoromethyl)phenyl]amino]-3-pyridinecarboxylic acid
UP 83
Niflumic acid
2-[3-(Trifluoromethyl)anilino]nicotinic acid
Nifluril
Actol (analgesic)
Actol
Nifluminic acid
Flogovital
Forenol
Landruma
Donalgin
2-[3-(Trifluoromethyl)anilino]-3-pyridinecarboxylic acid
N-(α,α,α-Trifluoro-m-tolyl)nicotinic acid
Niflamol
Identifiers:
SMILES:
O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChI:
InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)
Key Properties
Melting Point
204 °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 | 282.22 g/mol | CAS Common Chemistry |
| 282.221 g/mol | RDKit | |
| 282.061612188 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=CN=C1NC2=CC=CC(=C2)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=JZFPYUNJRRFVQU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 204 °C | CAS Common Chemistry |
| Name | Niflumic acid | CAS Common Chemistry |
| Heavy Atom Count | 20 | 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 | 3.542200000000001 | RDKit |
| Molar Refractivity | 65.923 | RDKit |
