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2-Chloro-5-(Trifluoromethyl)-4-Pyridinamine
CAS: 1061358-78-8 | C6H4ClF3N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1061358-78-8
Molecular Formula:
C6H4ClF3N2
Molecular Mass:
196.56 g/mol
Names and Synonyms:
2-Chloro-5-(Trifluoromethyl)-4-Pyridinamine
4-Pyridinamine, 2-chloro-5-(trifluoromethyl)-
2-Chloro-5-(trifluoromethyl)-4-pyridinamine
2-Chloro-5-(trifluoromethyl)pyridin-4-amine
6-Chloro-3-trifluoromethylpyridin-4-ylamine
Identifiers:
SMILES:
Nc1cc(Cl)ncc1C(F)(F)F
InChI:
InChI=1S/C6H4ClF3N2/c7-5-1-4(11)3(2-12-5)6(8,9)10/h1-2H,(H2,11,12)
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 | 196.56 g/mol | CAS Common Chemistry |
| 196.55899999999997 g/mol | RDKit | |
| 196.001510468 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=CN=C(Cl)C=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H4ClF3N2/c7-5-1-4(11)3(2-12-5)6(8,9)10/h1-2H,(H2,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=BVKYVDJDCQLPEC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-5-(trifluoromethyl)-4-pyridinamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 |
| LogP | 2.3360000000000003 | RDKit |
| Molar Refractivity | 38.66139999999999 | RDKit |
