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2,3-Difluoro-5-(Trifluoromethyl)Pyridine
CAS: 89402-42-6 | C6H2F5N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
89402-42-6
Molecular Formula:
C6H2F5N
Molecular Mass:
183.08 g/mol
Names and Synonyms:
2,3-Difluoro-5-(Trifluoromethyl)Pyridine
Pyridine, 2,3-difluoro-5-(trifluoromethyl)-
2,3-Difluoro-5-(trifluoromethyl)pyridine
Identifiers:
SMILES:
Fc1cc(C(F)(F)F)cnc1F
InChI:
InChI=1S/C6H2F5N/c7-4-1-3(6(9,10)11)2-12-5(4)8/h1-2H
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 | 183.08 g/mol | CAS Common Chemistry |
| 183.079 g/mol | RDKit | |
| 183.010740164 g/mol | RDKit | |
| Canonical SMILES | FC1=NC=C(C=C1F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C6H2F5N/c7-4-1-3(6(9,10)11)2-12-5(4)8/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=XIFCGIKPAAZFFS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3-Difluoro-5-(trifluoromethyl)pyridine | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.3786000000000005 | RDKit |
| Molar Refractivity | 29.155 | RDKit |
