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4-(Trifluoromethyl)-2(1H)-Pyridinone
CAS: 50650-59-4 | C6H4F3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50650-59-4
Molecular Formula:
C6H4F3NO
Molecular Mass:
163.10 g/mol
Names and Synonyms:
4-(Trifluoromethyl)-2(1H)-Pyridinone
2(1H)-Pyridinone, 4-(trifluoromethyl)-
4-(Trifluoromethyl)-2(1H)-pyridinone
4-Trifluoromethyl-2-pyridone
2-Hydroxy-4-trifluoromethylpyridine
4-Trifluoromethyl-2-pyridinone
4-Trifluoromethyl-2-hydroxypyridine
4-Trifluoromethyl-1H-pyridin-2-one
4-Trifluoromethyl-2(1H)-pyridinone
4-Trifluoromethylpyridin-2-ol
Identifiers:
SMILES:
Oc1cc(C(F)(F)F)ccn1
InChI:
InChI=1S/C6H4F3NO/c7-6(8,9)4-1-2-10-5(11)3-4/h1-3H,(H,10,11)
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 | 163.10 g/mol | CAS Common Chemistry |
| 163.09800000000004 g/mol | RDKit | |
| 163.024498408 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 |
| LogP | 1.8059999999999998 | RDKit |
| Molar Refractivity | 30.903799999999997 | RDKit |
