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Molecule
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
Identifiers
CAS Registry Number
116548-03-9
SMILES
NC(=O)c1ccc(C(F)(F)F)nc1O
InChI Key
BZMWJLRKOIRLSU-UHFFFAOYSA-N
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)
Names and Synonyms
- 1,2-Dihydro-2-Oxo-6-(Trifluoromethyl)-3-Pyridinecarboxamide Systematic Name
- 3-Pyridinecarboxamide, 1,2-dihydro-2-oxo-6-(trifluoromethyl)- Synonym
- 1,2-Dihydro-2-oxo-6-(trifluoromethyl)-3-pyridinecarboxamide Synonym
- 2-Hydroxy-6-trifluoromethylnicotinamide Synonym
- 1,2-Dihydro-2-oxo-6-(trifluoromethyl)pyridine-3-carboxylic acid amide Synonym
- 2-Oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide Synonym
- 2-Oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide Synonym
- 2-Hydroxy-6-(trifluoromethyl)pyridine-3-carboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.12 g/mol | CAS Common Chemistry |
| 206.12299999999996 g/mol | RDKit | |
| 206.123 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 |
| 76.21 Ų | RDKit | |
| 75.68 Ų | chempirical lib | |
| LogP | 0.9049 | RDKit |
| 0.99 | chempirical lib | |
| Molar Refractivity | 39.42170000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 206.03031206 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 206.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5F3N2O2.
