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3,5-Bis(Trifluoromethyl)Pyridine
CAS: 20857-47-0 | C7H3F6N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20857-47-0
Molecular Formula:
C7H3F6N
Molecular Mass:
215.10 g/mol
Names and Synonyms:
3,5-Bis(Trifluoromethyl)Pyridine
Pyridine, 3,5-bis(trifluoromethyl)-
3,5-Bis(trifluoromethyl)pyridine
Identifiers:
SMILES:
FC(F)(F)c1cncc(C(F)(F)F)c1
InChI:
InChI=1S/C7H3F6N/c8-6(9,10)4-1-5(3-14-2-4)7(11,12)13/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 | 215.10 g/mol | CAS Common Chemistry |
| 215.09599999999998 g/mol | RDKit | |
| 215.016968416 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=CN=CC(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3F6N/c8-6(9,10)4-1-5(3-14-2-4)7(11,12)13/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=RQEOYYWUVYZZLL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,5-Bis(trifluoromethyl)pyridine | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 3.1192 | RDKit |
| Molar Refractivity | 34.24100000000001 | RDKit |
