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Molecule
5-Bromo-3-(Trifluoromethyl)-2(1H)-Pyridinone
CAS: 76041-79-7 · C6H3BrF3NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 76041-79-7
- Molecular Formula
- C6H3BrF3NO
- Molecular Mass
- 241.99 g/mol
Identifiers
CAS Registry Number
76041-79-7
SMILES
Oc1ncc(Br)cc1C(F)(F)F
InChI Key
OPLCXLXORZDTMX-UHFFFAOYSA-N
InChI
InChI=1S/C6H3BrF3NO/c7-3-1-4(6(8,9)10)5(12)11-2-3/h1-2H,(H,11,12)
Names and Synonyms
- 5-Bromo-3-(Trifluoromethyl)-2(1H)-Pyridinone Systematic Name
- 5-Bromo-3-(trifluoromethyl)-2-pyridone Synonym
- 2(1H)-Pyridinone, 5-bromo-3-(trifluoromethyl)- Synonym
- 5-Bromo-3-(trifluoromethyl)-2(1H)-pyridinone Synonym
- 2-Hydroxy-3-trifluoromethyl-5-bromopyridine Synonym
- 5-Bromo-2-hydroxy-3-(trifluoromethyl)pyridine Synonym
- 5-Bromo-3-trifluoromethylpyridin-2(1H)-one Synonym
- 5-Bromo-3-(trifluoromethyl)pyridin-2-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.99 g/mol | CAS Common Chemistry |
| 241.99399999999997 g/mol | RDKit | |
| 241.994 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 |
| 33.12 Ų | RDKit | |
| 32.59 Ų | chempirical lib | |
| LogP | 2.5685000000000002 | RDKit |
| 2.5685 | RDKit | |
| Molar Refractivity | 38.6038 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 240.935010476 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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 = 241.99 g/mol. Edit any field — others recompute live.
