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Molecule
Ethyl 6,7,8-Trifluoro-1,4-Dihydro-4-Oxoquinoline-3-Carboxylate
CAS: 79660-46-1 · C12H8F3NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 79660-46-1
- Molecular Formula
- C12H8F3NO3
- Molecular Mass
- 271.19 g/mol
Identifiers
CAS Registry Number
79660-46-1
SMILES
CCOC(=O)c1c[nH]c2c(F)c(F)c(F)cc2c1=O
InChI Key
ONQDAESGZUODFI-UHFFFAOYSA-N
InChI
InChI=1S/C12H8F3NO3/c1-2-19-12(18)6-4-16-10-5(11(6)17)3-7(13)8(14)9(10)15/h3-4H,2H2,1H3,(H,16,17)
Names and Synonyms
- Ethyl 6,7,8-Trifluoro-1,4-Dihydro-4-Oxoquinoline-3-Carboxylate Systematic Name
- 3-Quinolinecarboxylic acid, 6,7,8-trifluoro-1,4-dihydro-4-oxo-, ethyl ester Synonym
- DM 7 Synonym
- Ethyl 6,7,8-trifluoro-1,4-dihydro-4-oxoquinoline-3-carboxylate Synonym
- DM 7 (pharmaceutical) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 271.19 g/mol | CAS Common Chemistry |
| 271.19399999999996 g/mol | RDKit | |
| 271.194 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CNC2=C(F)C(F)=C(F)C=C2C1=O | CAS Common Chemistry |
| InChI | InChI=1S/C12H8F3NO3/c1-2-19-12(18)6-4-16-10-5(11(6)17)3-7(13)8(14)9(10)15/h3-4H,2H2,1H3,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=ONQDAESGZUODFI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 279-280 °C (sublm) @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Ethyl 6,7,8-trifluoro-1,4-dihydro-4-oxoquinoline-3-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 59.160000000000004 Ų | RDKit |
| 59.16 Ų | RDKit | |
| 55.37 Ų | chempirical lib | |
| LogP | 2.1221 | RDKit |
| 2.04 | chempirical lib | |
| Molar Refractivity | 60.39920000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 271.045627776 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
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MW = 271.19 g/mol. Edit any field — others recompute live.
