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Molecule
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
Identifiers
CAS Registry Number
20857-47-0
SMILES
FC(F)(F)c1cncc(C(F)(F)F)c1
InChI Key
RQEOYYWUVYZZLL-UHFFFAOYSA-N
InChI
InChI=1S/C7H3F6N/c8-6(9,10)4-1-5(3-14-2-4)7(11,12)13/h1-3H
Names and Synonyms
- 3,5-Bis(Trifluoromethyl)Pyridine Synonym
- Pyridine, 3,5-bis(trifluoromethyl)- Synonym
- 3,5-Bis(trifluoromethyl)pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.10 g/mol | CAS Common Chemistry |
| 215.09599999999998 g/mol | RDKit | |
| 215.096 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 |
| 12.36 Ų | chempirical lib | |
| LogP | 3.1192 | RDKit |
| 3.09 | chempirical lib | |
| Molar Refractivity | 34.24100000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 215.016968416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 215.10 g/mol. Edit any field — others recompute live.
