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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
Names and Synonyms:
Ethyl 6,7,8-Trifluoro-1,4-Dihydro-4-Oxoquinoline-3-Carboxylate
3-Quinolinecarboxylic acid, 6,7,8-trifluoro-1,4-dihydro-4-oxo-, ethyl ester
DM 7
Ethyl 6,7,8-trifluoro-1,4-dihydro-4-oxoquinoline-3-carboxylate
DM 7 (pharmaceutical)
Identifiers:
SMILES:
CCOC(=O)c1c[nH]c2c(F)c(F)c(F)cc2c1=O
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)
Key Properties
Melting Point
279-280 °C (sublm) @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 271.19 g/mol | CAS Common Chemistry |
| 271.19399999999996 g/mol | RDKit | |
| 271.045627776 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 |
| LogP | 2.1221 | RDKit |
| Molar Refractivity | 60.39920000000001 | RDKit |
