chempirical

Ethyl 6,7,8-trifluoro-1,4-dihydro-4-oxoquinoline-3-carboxylate

C12H8F3NO3CAS 79660-46-1271.20 g/mol

Open in Covalent MOL file
OONHFFFO
Aryl halideEster

Properties

Molecular formula
C12H8F3NO3
Molar mass
271.20 g/mol
Exact mass
271.0456 Da
Melting point
279–280 °C (sublimes)
logP
2.12Crippen estimate
Polar surface area
59.2 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Identifiers

CAS number
79660-46-1
SMILES
CCOC(=O)c1c[nH]c2c(F)c(F)c(F)cc2c1=O
InChIKey
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)

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Names and synonyms

3 names
  • 3-Quinolinecarboxylic acid, 6,7,8-trifluoro-1,4-dihydro-4-oxo-, ethyl ester
  • DM 7
  • DM 7 (pharmaceutical)

Work with Ethyl 6,7,8-trifluoro-1,4-dihydro-4-oxoquinoline-3-carboxylate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl 8-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate71083-06-267 % similar 1-Ethyl-6,7,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid ethyl ester100501-62-059 % similar Ethyl 2,3,4,5-tetrafluorobenzoate122894-73-957 % similar Ethyl 4-hydroxy-8-(trifluoromethyl)-3-quinolinecarboxylate23851-84-554 % similar Ethyl (3S)-9,10-difluoro-2,3-dihydro-3-methyl-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylate106939-34-852 % similar Ethyl 6-bromo-4-oxo-1,4-dihydroquinoline-3-carboxylate122794-99-452 % similar Ethyl 4-hydroxy-6-(trifluoromethoxy)-3-quinolinecarboxylate175203-85-751 % similar 1-Cyclopropyl-6,7-difluoro-1,4-dihydro-8-methoxy-4-oxo-3-quinolinecarboxylic acid ethyl ester112811-71-950 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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