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Molecule
2-Bromo-3-Fluoro-5-(Trifluoromethyl)Pyridine
CAS: 89402-29-9 · C6H2BrF4N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 89402-29-9
- Molecular Formula
- C6H2BrF4N
- Molecular Mass
- 243.98 g/mol
Identifiers
CAS Registry Number
89402-29-9
SMILES
Fc1cc(C(F)(F)F)cnc1Br
InChI Key
DNVIECHQUYQOOH-UHFFFAOYSA-N
InChI
InChI=1S/C6H2BrF4N/c7-5-4(8)1-3(2-12-5)6(9,10)11/h1-2H
Names and Synonyms
- 2-Bromo-3-Fluoro-5-(Trifluoromethyl)Pyridine Synonym
- Pyridine, 2-bromo-3-fluoro-5-(trifluoromethyl)- Synonym
- 2-Bromo-3-fluoro-5-(trifluoromethyl)pyridine Synonym
- 2-Bromo-3-fluoro-5-trifluoromethylpyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.98 g/mol | CAS Common Chemistry |
| 243.985 g/mol | RDKit | |
| Canonical SMILES | FC1=CC(=CN=C1Br)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C6H2BrF4N/c7-5-4(8)1-3(2-12-5)6(9,10)11/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=DNVIECHQUYQOOH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-3-fluoro-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 | 3.0020000000000007 | RDKit |
| 3.002 | RDKit | |
| 2.88 | chempirical lib | |
| Molar Refractivity | 36.897000000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 242.930674044 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
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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.
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MW = 243.98 g/mol. Edit any field — others recompute live.
