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2,6-Dichloro-4-(Trifluoromethyl)-3-Pyridinecarboxamide
CAS: 158063-67-3 | C7H3Cl2F3N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
158063-67-3
Molecular Formula:
C7H3Cl2F3N2O
Molecular Mass:
259.01 g/mol
Names and Synonyms:
2,6-Dichloro-4-(Trifluoromethyl)-3-Pyridinecarboxamide
3-Pyridinecarboxamide, 2,6-dichloro-4-(trifluoromethyl)-
2,6-Dichloro-4-(trifluoromethyl)-3-pyridinecarboxamide
2,6-Dichloro-4-(trifluoromethyl)nicotinamide
Identifiers:
SMILES:
N=C(O)c1c(C(F)(F)F)cc(Cl)nc1Cl
InChI:
InChI=1S/C7H3Cl2F3N2O/c8-3-1-2(7(10,11)12)4(6(13)15)5(9)14-3/h1H,(H2,13,15)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 259.01 g/mol | CAS Common Chemistry |
| 259.014 g/mol | RDKit | |
| 257.957452736 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 48.7165 | RDKit |
