ethyl 6,7,8-trifluoro-1-(2-fluoroethyl)-4-oxo-1,4-dihydroquinoline-3-carboxylate

• ChemBase ID: 59624
• Molecular Formular: C14H11F4NO3
• Molecular Mass: 317.2356528
• Monoisotopic Mass: 317.0675061
• SMILES: c1(c(=O)c2c(n(c1)CCF)c(c(c(c2)F)F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(CCF)c2c(c1=O)cc(c(c2F)F)F
• InChI: InChI=1S/C14H11F4NO3/c1-2-22-14(21)8-6-19(4-3-15)12-7(13(8)20)5-9(16)10(17)11(12)18/h5-6H,2-4H2,1H3
• InChIKey: HDGNABAQEHQIFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6,7,8-trifluoro-1-(2-fluoroethyl)-4-oxo-1,4-dihydroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 6,7,8-trifluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylate
• Synonyms: Ethyl 6,7,8-trifluoro-1-(2-fluoroethyl)-4-oxo-1,4-dihydroquinoline-3-carboxylate

Database IDs

• MDL Number: MFCD00185753
• PubChem SID: 162064387
• PubChem CID: 5088135

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7382364
• LogD (pH = 7.4): 2.7382364
• Log P: 2.7382364
• Molar Refractivity: 70.0949 cm^3
• Polarizability: 25.24121 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false