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Molecule
2,3-Difluoro-5-(Trifluoromethyl)Pyridine
CAS: 89402-42-6 · C6H2F5N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 89402-42-6
- Molecular Formula
- C6H2F5N
- Molecular Mass
- 183.08 g/mol
Identifiers
CAS Registry Number
89402-42-6
SMILES
Fc1cc(C(F)(F)F)cnc1F
InChI Key
XIFCGIKPAAZFFS-UHFFFAOYSA-N
InChI
InChI=1S/C6H2F5N/c7-4-1-3(6(9,10)11)2-12-5(4)8/h1-2H
Names and Synonyms
- 2,3-Difluoro-5-(Trifluoromethyl)Pyridine Synonym
- Pyridine, 2,3-difluoro-5-(trifluoromethyl)- Synonym
- 2,3-Difluoro-5-(trifluoromethyl)pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.08 g/mol | CAS Common Chemistry |
| 183.079 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 |
| 12.36 Ų | chempirical lib | |
| LogP | 2.3786000000000005 | RDKit |
| 2.3786 | RDKit | |
| 2.41 | chempirical lib | |
| Molar Refractivity | 29.155 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 183.010740164 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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.
External Resources
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MW = 183.08 g/mol. Edit any field — others recompute live.
