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4-(Trifluoromethyl)-2(1H)-Quinolinone
CAS: 25199-84-2 | C10H6F3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25199-84-2
Molecular Formula:
C10H6F3NO
Molecular Mass:
213.16 g/mol
Names and Synonyms:
4-(Trifluoromethyl)-2(1H)-Quinolinone
2(1H)-Quinolinone, 4-(trifluoromethyl)-
Carbostyril, 4-(trifluoromethyl)-
4-(Trifluoromethyl)-2(1H)-quinolinone
2-Hydroxy-4-(trifluoromethyl)quinoline
4-Trifluoromethyl-1H-quinolin-2-one
4-(Trifluoromethyl)quinolin-2-ol
Identifiers:
SMILES:
Oc1cc(C(F)(F)F)c2ccccc2n1
InChI:
InChI=1S/C10H6F3NO/c11-10(12,13)7-5-9(15)14-8-4-2-1-3-6(7)8/h1-5H,(H,14,15)
Key Properties
Melting Point
246-247 °C @ Solvent: Ethanol
CAS Common Chemistry
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 | 213.16 g/mol | CAS Common Chemistry |
| 213.15800000000004 g/mol | RDKit | |
| 213.040148472 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(C=2C=CC=CC2N1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C10H6F3NO/c11-10(12,13)7-5-9(15)14-8-4-2-1-3-6(7)8/h1-5H,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=UUROBWTVZZNDFD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 246-247 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 4-(Trifluoromethyl)-2(1H)-quinolinone | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
| LogP | 2.959200000000002 | RDKit |
| Molar Refractivity | 48.40980000000001 | RDKit |
