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Molecule
2,6-Dichloro-4-(Trifluoromethyl)-3-Pyridinecarboxamide
CAS: 158063-67-3 · C7H3Cl2F3N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 158063-67-3
- Molecular Formula
- C7H3Cl2F3N2O
- Molecular Mass
- 259.01 g/mol
Identifiers
CAS Registry Number
158063-67-3
SMILES
N=C(O)c1c(C(F)(F)F)cc(Cl)nc1Cl
InChI Key
KPMYDDLYJBPUEY-UHFFFAOYSA-N
InChI
InChI=1S/C7H3Cl2F3N2O/c8-3-1-2(7(10,11)12)4(6(13)15)5(9)14-3/h1H,(H2,13,15)
Names and Synonyms
- 2,6-Dichloro-4-(Trifluoromethyl)-3-Pyridinecarboxamide Synonym
- 3-Pyridinecarboxamide, 2,6-dichloro-4-(trifluoromethyl)- Synonym
- 2,6-Dichloro-4-(trifluoromethyl)-3-pyridinecarboxamide Synonym
- 2,6-Dichloro-4-(trifluoromethyl)nicotinamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.01 g/mol | CAS Common Chemistry |
| 259.014 g/mol | RDKit | |
| 259.008 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N)C=1C(Cl)=NC(Cl)=CC1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3Cl2F3N2O/c8-3-1-2(7(10,11)12)4(6(13)15)5(9)14-3/h1H,(H2,13,15) | CAS Common Chemistry |
| InChI Key | InChIKey=KPMYDDLYJBPUEY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,6-Dichloro-4-(trifluoromethyl)-3-pyridinecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.97 Ų | RDKit |
| LogP | 3.2905699999999998 | RDKit |
| 3.2906 | RDKit | |
| Molar Refractivity | 48.7165 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 257.957452736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 259.01 g/mol. Edit any field — others recompute live.
