Back to Search
Molecule
5-Bromo-4-(Trifluoromethyl)-2-Pyridinamine
CAS: 944401-56-3 · C6H4BrF3N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 944401-56-3
- Molecular Formula
- C6H4BrF3N2
- Molecular Mass
- 241.01 g/mol
Identifiers
CAS Registry Number
944401-56-3
SMILES
N=c1cc(C(F)(F)F)c(Br)c[nH]1
InChI Key
AEWYLVDLWQPJGW-UHFFFAOYSA-N
InChI
InChI=1S/C6H4BrF3N2/c7-4-2-12-5(11)1-3(4)6(8,9)10/h1-2H,(H2,11,12)
Names and Synonyms
- 5-Bromo-4-(Trifluoromethyl)-2-Pyridinamine Synonym
- 2-Pyridinamine, 5-bromo-4-(trifluoromethyl)- Synonym
- 5-Bromo-4-(trifluoromethyl)-2-pyridinamine Synonym
- [5-Bromo-4-(trifluoromethyl)-2-pyridyl]amine Synonym
- 5-Bromo-4-trifluoromethylpyridin-2-amine Synonym
- 2-Amino-5-bromo-4-(trifluoromethyl)pyridine Synonym
- 5-Bromo-4-trifluoromethylpyridin-2-ylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.01 g/mol | CAS Common Chemistry |
| 241.01000000000002 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=CC(=NC=C1Br)N | CAS Common Chemistry |
| InChI | InChI=1S/C6H4BrF3N2/c7-4-2-12-5(11)1-3(4)6(8,9)10/h1-2H,(H2,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=AEWYLVDLWQPJGW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-4-(trifluoromethyl)-2-pyridinamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.64 Ų | RDKit |
| LogP | 2.2754699999999994 | RDKit |
| 2.2755 | RDKit | |
| 2.23 | chempirical lib | |
| Molar Refractivity | 39.349399999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 239.950994888 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 = 241.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4BrF3N2.
