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Molecule
6-Methyl-2-(Trifluoromethyl)-4-Quinolinol
CAS: 1701-20-8 · C11H8F3NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1701-20-8
- Molecular Formula
- C11H8F3NO
- Molecular Mass
- 227.18 g/mol
Identifiers
CAS Registry Number
1701-20-8
SMILES
Cc1ccc2nc(C(F)(F)F)cc(O)c2c1
InChI Key
UNVMZLUVACVTDT-UHFFFAOYSA-N
InChI
InChI=1S/C11H8F3NO/c1-6-2-3-8-7(4-6)9(16)5-10(15-8)11(12,13)14/h2-5H,1H3,(H,15,16)
Names and Synonyms
- 6-Methyl-2-(Trifluoromethyl)-4-Quinolinol Systematic Name
- 4-Quinolinol, 6-methyl-2-(trifluoromethyl)- Synonym
- 6-Methyl-2-(trifluoromethyl)-4-quinolinol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.18 g/mol | CAS Common Chemistry |
| 227.185 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=NC=2C=CC(=CC2C(O)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H8F3NO/c1-6-2-3-8-7(4-6)9(16)5-10(15-8)11(12,13)14/h2-5H,1H3,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=UNVMZLUVACVTDT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 251-252 °C | CAS Common Chemistry |
| Name | 6-Methyl-2-(trifluoromethyl)-4-quinolinol | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 3.267620000000001 | RDKit |
| 3.2676 | RDKit | |
| Molar Refractivity | 53.14680000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 227.055798536 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 |
|---|
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 = 227.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H8F3NO.
