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Molecule
1-Ethyl-6,7,8-Trifluoro-4-Oxo-1,4-Dihydroquinoline-3-Carboxylic Acid Ethyl Ester
CAS: 100501-62-0 · C14H12F3NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 100501-62-0
- Molecular Formula
- C14H12F3NO3
- Molecular Mass
- 299.25 g/mol
Identifiers
CAS Registry Number
100501-62-0
SMILES
CCOC(=O)c1cn(CC)c2c(F)c(F)c(F)cc2c1=O
InChI Key
LWLLHOVWIFISMG-UHFFFAOYSA-N
InChI
InChI=1S/C14H12F3NO3/c1-3-18-6-8(14(20)21-4-2)13(19)7-5-9(15)10(16)11(17)12(7)18/h5-6H,3-4H2,1-2H3
Names and Synonyms
- 1-Ethyl-6,7,8-Trifluoro-4-Oxo-1,4-Dihydroquinoline-3-Carboxylic Acid Ethyl Ester Systematic Name
- 3-Quinolinecarboxylic acid, 1-ethyl-6,7,8-trifluoro-1,4-dihydro-4-oxo-, ethyl ester Synonym
- 1-Ethyl-6,7,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 299.25 g/mol | CAS Common Chemistry |
| 299.248 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CN(C2=C(F)C(F)=C(F)C=C2C1=O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C14H12F3NO3/c1-3-18-6-8(14(20)21-4-2)13(19)7-5-9(15)10(16)11(17)12(7)18/h5-6H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LWLLHOVWIFISMG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 201-202 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 1-Ethyl-6,7,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 48.3 Ų | RDKit |
| LogP | 2.615400000000001 | RDKit |
| 2.6154 | RDKit | |
| 2.82 | chempirical lib | |
| Molar Refractivity | 69.7125 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 299.076927904 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 299.25 g/mol. Edit any field — others recompute live.
