Back to Search
1,2-Dihydro-2-Oxo-6-(Trifluoromethyl)-3-Pyridinecarboxamide
CAS: 116548-03-9 | C7H5F3N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
116548-03-9
Molecular Formula:
C7H5F3N2O2
Molecular Mass:
206.12 g/mol
Names and Synonyms:
1,2-Dihydro-2-Oxo-6-(Trifluoromethyl)-3-Pyridinecarboxamide
3-Pyridinecarboxamide, 1,2-dihydro-2-oxo-6-(trifluoromethyl)-
1,2-Dihydro-2-oxo-6-(trifluoromethyl)-3-pyridinecarboxamide
2-Hydroxy-6-trifluoromethylnicotinamide
1,2-Dihydro-2-oxo-6-(trifluoromethyl)pyridine-3-carboxylic acid amide
2-Oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide
2-Oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
2-Hydroxy-6-(trifluoromethyl)pyridine-3-carboxamide
Identifiers:
SMILES:
NC(=O)c1ccc(C(F)(F)F)nc1O
InChI:
InChI=1S/C7H5F3N2O2/c8-7(9,10)4-2-1-3(5(11)13)6(14)12-4/h1-2H,(H2,11,13)(H,12,14)
Key Properties
Melting Point
220-222 °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 | 206.12 g/mol | CAS Common Chemistry |
| 206.12299999999996 g/mol | RDKit | |
| 206.03031206 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1=CC=C(NC1=O)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H5F3N2O2/c8-7(9,10)4-2-1-3(5(11)13)6(14)12-4/h1-2H,(H2,11,13)(H,12,14) | CAS Common Chemistry |
| InChI Key | InChIKey=BZMWJLRKOIRLSU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 220-222 °C | CAS Common Chemistry |
| Name | 1,2-Dihydro-2-oxo-6-(trifluoromethyl)-3-pyridinecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 76.21000000000001 Ų | RDKit |
| LogP | 0.9049 | RDKit |
| Molar Refractivity | 39.42170000000001 | RDKit |
