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Molecule
2,6-Dichloro-4-(Trifluoromethyl)-3-Pyridinamine
CAS: 175277-67-5 · C6H3Cl2F3N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175277-67-5
- Molecular Formula
- C6H3Cl2F3N2
- Molecular Mass
- 231.00 g/mol
Identifiers
CAS Registry Number
175277-67-5
SMILES
Nc1c(C(F)(F)F)cc(Cl)nc1Cl
InChI Key
BVJJNBRZQVLPIC-UHFFFAOYSA-N
InChI
InChI=1S/C6H3Cl2F3N2/c7-3-1-2(6(9,10)11)4(12)5(8)13-3/h1H,12H2
Names and Synonyms
- 2,6-Dichloro-4-(Trifluoromethyl)-3-Pyridinamine Synonym
- 3-Pyridinamine, 2,6-dichloro-4-(trifluoromethyl)- Synonym
- 2,6-Dichloro-4-(trifluoromethyl)-3-pyridinamine Synonym
- 2,6-Dichloro-4-trifluoromethyl-5-aminopyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.00 g/mol | CAS Common Chemistry |
| 231.00400000000002 g/mol | RDKit | |
| 231.004 g/mol | RDKit | |
| 230.998 g/mol | chempirical lib | |
| Canonical SMILES | FC(F)(F)C=1C=C(Cl)N=C(Cl)C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Cl2F3N2/c7-3-1-2(6(9,10)11)4(12)5(8)13-3/h1H,12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BVJJNBRZQVLPIC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,6-Dichloro-4-(trifluoromethyl)-3-pyridinamine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.91 Ų | RDKit |
| 38.38 Ų | chempirical lib | |
| LogP | 2.9894 | RDKit |
| Molar Refractivity | 43.6714 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 229.962538116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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
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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.
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MW = 231.00 g/mol. Edit any field — others recompute live.
