ethyl 5,6,7-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate

• ChemBase ID: 283152
• Molecular Formular: C12H8F3NO3
• Molecular Mass: 271.1920296
• Monoisotopic Mass: 271.04562778
• SMILES: c12c(=O)c(c[nH]c2cc(c(c1F)F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c[nH]c2c(c1=O)c(F)c(c(c2)F)F
• InChI: InChI=1S/C12H8F3NO3/c1-2-19-12(18)5-4-16-7-3-6(13)9(14)10(15)8(7)11(5)17/h3-4H,2H2,1H3,(H,16,17)
• InChIKey: SREYUBSTHJZZGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5,6,7-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 5,6,7-trifluoro-4-oxo-1H-quinoline-3-carboxylate
• Synonyms: ethyl 5,6,7-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate

Database IDs

• MDL Number: MFCD20501951
• PubChem SID: 180668683
• PubChem CID: 54595638

CALCULATED PROPERTIES

• Acid pKa: 5.1458316
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2344017
• LogD (pH = 7.4): 1.4423686
• Log P: 2.7013142
• Molar Refractivity: 61.2599 cm^3
• Polarizability: 21.757162 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 339 - 341°C
• Hydrophobicity(logP): 1.247

Product Information

• Purity: 95%