Back to Search
5-Bromo-3-(Trifluoromethyl)-2(1H)-Pyridinone
CAS: 76041-79-7 | C6H3BrF3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
76041-79-7
Molecular Formula:
C6H3BrF3NO
Molecular Mass:
241.99 g/mol
Names and Synonyms:
5-Bromo-3-(Trifluoromethyl)-2(1H)-Pyridinone
5-Bromo-3-(trifluoromethyl)-2-pyridone
2(1H)-Pyridinone, 5-bromo-3-(trifluoromethyl)-
5-Bromo-3-(trifluoromethyl)-2(1H)-pyridinone
2-Hydroxy-3-trifluoromethyl-5-bromopyridine
5-Bromo-2-hydroxy-3-(trifluoromethyl)pyridine
5-Bromo-3-trifluoromethylpyridin-2(1H)-one
5-Bromo-3-(trifluoromethyl)pyridin-2-ol
Identifiers:
SMILES:
Oc1ncc(Br)cc1C(F)(F)F
InChI:
InChI=1S/C6H3BrF3NO/c7-3-1-4(6(8,9)10)5(12)11-2-3/h1-2H,(H,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 | 241.99 g/mol | CAS Common Chemistry |
| 241.99399999999997 g/mol | RDKit | |
| 240.935010476 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=C(Br)C=C1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C6H3BrF3NO/c7-3-1-4(6(8,9)10)5(12)11-2-3/h1-2H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=OPLCXLXORZDTMX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-3-(trifluoromethyl)-2(1H)-pyridinone | 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 | 33.120000000000005 Ų | RDKit |
| LogP | 2.5685000000000002 | RDKit |
| Molar Refractivity | 38.6038 | RDKit |
