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Molecule
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
Identifiers
CAS Registry Number
4394-00-7
SMILES
O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChI Key
JZFPYUNJRRFVQU-UHFFFAOYSA-N
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)
Names and Synonyms
- Niflumic Acid Synonym
- 3-Pyridinecarboxylic acid, 2-[[3-(trifluoromethyl)phenyl]amino]- Synonym
- Nicotinic acid, 2-(α,α,α-trifluoro-m-toluidino)- Synonym
- 2-[[3-(Trifluoromethyl)phenyl]amino]-3-pyridinecarboxylic acid Synonym
- UP 83 Synonym
- Niflumic acid Synonym
- 2-[3-(Trifluoromethyl)anilino]nicotinic acid Synonym
- Nifluril Synonym
- Actol (analgesic) Synonym
- Actol Synonym
- Nifluminic acid Synonym
- Flogovital Synonym
- Forenol Synonym
- Landruma Synonym
- Donalgin Synonym
- 2-[3-(Trifluoromethyl)anilino]-3-pyridinecarboxylic acid Synonym
- N-(α,α,α-Trifluoro-m-tolyl)nicotinic acid Synonym
- Niflamol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.22 g/mol | CAS Common Chemistry |
| 282.221 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 |
| 61.69 Ų | chempirical lib | |
| LogP | 3.542200000000001 | RDKit |
| 3.5422 | RDKit | |
| Molar Refractivity | 65.923 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 282.061612188 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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 = 282.22 g/mol. Edit any field — others recompute live.
