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Molecule
5-Bromo-3-(Trifluoromethyl)Pyridin-2-Amine
CAS: 79456-34-1 · C6H4BrF3N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 79456-34-1
- Molecular Formula
- C6H4BrF3N2
- Molecular Mass
- 241.01 g/mol
Identifiers
CAS Registry Number
79456-34-1
SMILES
Nc1ncc(Br)cc1C(F)(F)F
InChI Key
QUYZBNHTYCLZLW-UHFFFAOYSA-N
InChI
InChI=1S/C6H4BrF3N2/c7-3-1-4(6(8,9)10)5(11)12-2-3/h1-2H,(H2,11,12)
Names and Synonyms
- 5-Bromo-3-(Trifluoromethyl)Pyridin-2-Amine Systematic Name
- 2-Pyridinamine, 5-bromo-3-(trifluoromethyl)- Synonym
- 5-Bromo-3-(trifluoromethyl)-2-pyridinamine Synonym
- (5-Bromo-3-trifluoromethylpyridin-2-yl)amine Synonym
- 5-Bromo-3-(trifluoromethyl)pyridin-2-amine Synonym
- 2-Amino-5-bromo-3-(trifluoromethyl)pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.01 g/mol | CAS Common Chemistry |
| 241.00999999999996 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=CC(Br)=CN=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H4BrF3N2/c7-3-1-4(6(8,9)10)5(11)12-2-3/h1-2H,(H2,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=QUYZBNHTYCLZLW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-3-(trifluoromethyl)pyridin-2-amine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.91 Ų | RDKit |
| 38.38 Ų | chempirical lib | |
| LogP | 2.4451 | RDKit |
| 2.23 | chempirical lib | |
| Molar Refractivity | 41.35139999999999 cm³/mol | RDKit |
| Formal Charge | 0 | RDKit |
| Ring Count | 1 | 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
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 241.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4BrF3N2.
