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2-Fluoro-6-(Trifluoromethyl)Pyridine
CAS: 94239-04-0 | C6H3F4N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
94239-04-0
Molecular Formula:
C6H3F4N
Molecular Mass:
165.09 g/mol
Names and Synonyms:
2-Fluoro-6-(Trifluoromethyl)Pyridine
Pyridine, 2-fluoro-6-(trifluoromethyl)-
2-Fluoro-6-(trifluoromethyl)pyridine
2-Fluoro-6-trifluoromethylpyridine
6-Trifluoromethyl-2-fluoropyridine
Identifiers:
SMILES:
Fc1cccc(C(F)(F)F)n1
InChI:
InChI=1S/C6H3F4N/c7-5-3-1-2-4(11-5)6(8,9)10/h1-3H
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 | 165.09 g/mol | CAS Common Chemistry |
| 165.089 g/mol | RDKit | |
| 165.020161976 g/mol | RDKit | |
| Canonical SMILES | FC=1N=C(C=CC1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C6H3F4N/c7-5-3-1-2-4(11-5)6(8,9)10/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=IZOIOCQPMHHDHN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Fluoro-6-(trifluoromethyl)pyridine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| LogP | 2.2394999999999996 | RDKit |
| Molar Refractivity | 29.197 | RDKit |
