Back to Search
Molecule
Ethyl 4-Hydroxy-6-(Trifluoromethoxy)-3-Quinolinecarboxylate
CAS: 175203-85-7 · C13H10F3NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 175203-85-7
- Molecular Formula
- C13H10F3NO4
- Molecular Mass
- 301.22 g/mol
Identifiers
CAS Registry Number
175203-85-7
SMILES
CCOC(=O)c1c[nH]c2ccc(OC(F)(F)F)cc2c1=O
InChI Key
FLAKCZOPSFMNJL-UHFFFAOYSA-N
InChI
InChI=1S/C13H10F3NO4/c1-2-20-12(19)9-6-17-10-4-3-7(21-13(14,15)16)5-8(10)11(9)18/h3-6H,2H2,1H3,(H,17,18)
Names and Synonyms
- Ethyl 4-Hydroxy-6-(Trifluoromethoxy)-3-Quinolinecarboxylate Common Name
- 3-Quinolinecarboxylic acid, 4-hydroxy-6-(trifluoromethoxy)-, ethyl ester Synonym
- Ethyl 4-hydroxy-6-(trifluoromethoxy)-3-quinolinecarboxylate Synonym
- 6-Trifluoromethoxy-4-hydroxy-3-ethoxycarbonylquinoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 301.22 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C1=CN=C2C=CC(OC(F)(F)F)=CC2=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C13H10F3NO4/c1-2-20-12(19)9-6-17-10-4-3-7(21-13(14,15)16)5-8(10)11(9)18/h3-6H,2H2,1H3,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=FLAKCZOPSFMNJL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 4-hydroxy-6-(trifluoromethoxy)-3-quinolinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 68.39000000000001 Ų | RDKit |
| 68.39 Ų | RDKit | |
| 64.6 Ų | chempirical lib | |
| LogP | 2.6034000000000006 | RDKit |
| 2.6034 | RDKit | |
| Molar Refractivity | 67.2082 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 301.05619246 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.
External Resources
Convert
Quick conversion
MW = 301.22 g/mol. Edit any field — others recompute live.
