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5-Bromo-3-(Trifluoromethyl)Pyridin-2-Amine
CAS: 79456-34-1 | C6H4BrF3N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79456-34-1
Molecular Formula:
C6H4BrF3N2
Molecular Mass:
241.01 g/mol
Names and Synonyms:
5-Bromo-3-(Trifluoromethyl)Pyridin-2-Amine
2-Pyridinamine, 5-bromo-3-(trifluoromethyl)-
5-Bromo-3-(trifluoromethyl)-2-pyridinamine
(5-Bromo-3-trifluoromethylpyridin-2-yl)amine
5-Bromo-3-(trifluoromethyl)pyridin-2-amine
2-Amino-5-bromo-3-(trifluoromethyl)pyridine
Identifiers:
SMILES:
Nc1ncc(Br)cc1C(F)(F)F
InChI:
InChI=1S/C6H4BrF3N2/c7-3-1-4(6(8,9)10)5(11)12-2-3/h1-2H,(H2,11,12)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.01 g/mol | CAS Common Chemistry |
| 241.00999999999996 g/mol | RDKit | |
| 239.950994888 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 |
| LogP | 2.4451 | RDKit |
| Molar Refractivity | 41.35139999999999 | RDKit |
