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Molecule
6-(Trifluoromethoxy)-4-Quinolinol
CAS: 175203-87-9 · C10H6F3NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175203-87-9
- Molecular Formula
- C10H6F3NO2
- Molecular Mass
- 229.16 g/mol
Identifiers
CAS Registry Number
175203-87-9
SMILES
O=c1cc[nH]c2ccc(OC(F)(F)F)cc12
InChI Key
LFCAVZDSLWEEOX-UHFFFAOYSA-N
InChI
InChI=1S/C10H6F3NO2/c11-10(12,13)16-6-1-2-8-7(5-6)9(15)3-4-14-8/h1-5H,(H,14,15)
Names and Synonyms
- 6-(Trifluoromethoxy)-4-Quinolinol Systematic Name
- 4-Quinolinol, 6-(trifluoromethoxy)- Synonym
- 6-(Trifluoromethoxy)-4-quinolinol Synonym
- 6-Trifluoromethoxyquinolin-4-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.16 g/mol | CAS Common Chemistry |
| 229.15699999999995 g/mol | RDKit | |
| 229.157 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)OC=1C=CC2=NC=CC(O)=C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H6F3NO2/c11-10(12,13)16-6-1-2-8-7(5-6)9(15)3-4-14-8/h1-5H,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=LFCAVZDSLWEEOX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-(Trifluoromethoxy)-4-quinolinol | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 42.09 Ų | RDKit |
| 38.3 Ų | chempirical lib | |
| LogP | 2.4267000000000003 | RDKit |
| 2.4267 | RDKit | |
| Molar Refractivity | 51.2517 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 229.035063092 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 229.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H6F3NO2.
