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Molecule
4-(Trifluoromethyl)-2(1H)-Pyridinone
CAS: 50650-59-4 · C6H4F3NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50650-59-4
- Molecular Formula
- C6H4F3NO
- Molecular Mass
- 163.10 g/mol
Identifiers
CAS Registry Number
50650-59-4
SMILES
Oc1cc(C(F)(F)F)ccn1
InChI Key
IKHLLNMSMFVTLP-UHFFFAOYSA-N
InChI
InChI=1S/C6H4F3NO/c7-6(8,9)4-1-2-10-5(11)3-4/h1-3H,(H,10,11)
Names and Synonyms
- 4-(Trifluoromethyl)-2(1H)-Pyridinone Synonym
- 2(1H)-Pyridinone, 4-(trifluoromethyl)- Synonym
- 4-(Trifluoromethyl)-2(1H)-pyridinone Synonym
- 4-Trifluoromethyl-2-pyridone Synonym
- 2-Hydroxy-4-trifluoromethylpyridine Synonym
- 4-Trifluoromethyl-2-pyridinone Synonym
- 4-Trifluoromethyl-2-hydroxypyridine Synonym
- 4-Trifluoromethyl-1H-pyridin-2-one Synonym
- 4-Trifluoromethyl-2(1H)-pyridinone Synonym
- 4-Trifluoromethylpyridin-2-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.10 g/mol | CAS Common Chemistry |
| 163.09800000000004 g/mol | RDKit | |
| 163.098 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(C=CN1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C6H4F3NO/c7-6(8,9)4-1-2-10-5(11)3-4/h1-3H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=IKHLLNMSMFVTLP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(Trifluoromethyl)-2(1H)-pyridinone | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.8059999999999998 | RDKit |
| 1.806 | RDKit | |
| Molar Refractivity | 30.903799999999997 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 163.024498408 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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| 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.
External Resources
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MW = 163.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4F3NO.
