Ethyl 6-bromo-4-hydroxy-8-(trifluoromethyl)quinoline-3-carboxylate

• Catalog: OFC228728390
• CAS: 228728-39-0
• Category: Fluorinated Quinolines
• Synonyms: 3-Quinolinecarboxylic acid, 6-bromo-4-hydroxy-8-(trifluoromethyl)-, ethyl ester
• MDL Number: MFCD28010438

• IUPAC Name: ethyl 6-bromo-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxylate
• InChI: InChI=1S/C13H9BrF3NO3/c1-2-21-12(20)8-5-18-10-7(11(8)19)3-6(14)4-9(10)13(15,16)17/h3-5H,2H2,1H3,(H,18,19)
• InChI Key: OIKAEVZAIVTLMQ-UHFFFAOYSA-N
• Isomeric SMILES: CCOC(=O)C1=CNC2=C(C1=O)C=C(C=C2C(F)(F)F)Br

• Molecular Formula: C13H9BrF3NO3
• Molecular Weight: 364.11

• XLogP3-AA: 3.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 362.97179 g/mol
• Monoisotopic Mass: 362.97179 g/mol
• Topological Polar Surface Area: 55.4Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 478