Back to Search
Molecule
3-Bromo-5-(Trifluoromethyl)Pyridine
CAS: 436799-33-6 · C6H3BrF3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 436799-33-6
- Molecular Formula
- C6H3BrF3N
- Molecular Mass
- 225.99 g/mol
Identifiers
CAS Registry Number
436799-33-6
SMILES
FC(F)(F)c1cncc(Br)c1
InChI Key
HEDHNDVPKRVQPN-UHFFFAOYSA-N
InChI
InChI=1S/C6H3BrF3N/c7-5-1-4(2-11-3-5)6(8,9)10/h1-3H
Names and Synonyms
- 3-Bromo-5-(Trifluoromethyl)Pyridine Synonym
- Pyridine, 3-bromo-5-(trifluoromethyl)- Synonym
- 3-Bromo-5-(trifluoromethyl)pyridine Synonym
- 5-Bromo-3-(trifluoromethyl)pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.99 g/mol | CAS Common Chemistry |
| 225.995 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C=1C=NC=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3BrF3N/c7-5-1-4(2-11-3-5)6(8,9)10/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=HEDHNDVPKRVQPN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Bromo-5-(trifluoromethyl)pyridine | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.8629000000000007 | RDKit |
| 2.8629 | RDKit | |
| 2.59 | chempirical lib | |
| Molar Refractivity | 36.93900000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 224.940095856 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 225.99 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3BrF3N.
