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Molecule
4-(Trifluoromethyl)-2(1H)-Quinolinone
CAS: 25199-84-2 · C10H6F3NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25199-84-2
- Molecular Formula
- C10H6F3NO
- Molecular Mass
- 213.16 g/mol
Identifiers
CAS Registry Number
25199-84-2
SMILES
Oc1cc(C(F)(F)F)c2ccccc2n1
InChI Key
UUROBWTVZZNDFD-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-(Trifluoromethyl)-2(1H)-Quinolinone Systematic Name
- 2(1H)-Quinolinone, 4-(trifluoromethyl)- Synonym
- Carbostyril, 4-(trifluoromethyl)- Synonym
- 4-(Trifluoromethyl)-2(1H)-quinolinone Synonym
- 2-Hydroxy-4-(trifluoromethyl)quinoline Synonym
- 4-Trifluoromethyl-1H-quinolin-2-one Synonym
- 4-(Trifluoromethyl)quinolin-2-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.16 g/mol | CAS Common Chemistry |
| 213.15800000000004 g/mol | RDKit | |
| 213.158 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 |
| 33.12 Ų | RDKit | |
| 32.59 Ų | chempirical lib | |
| LogP | 2.959200000000002 | RDKit |
| 2.9592 | RDKit | |
| Molar Refractivity | 48.40980000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 213.040148472 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 213.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H6F3NO.
