1,4-Dihydro-4-oxo-6-(trifluoromethyl)quinoline-3-carboxylic acid

• Catalog: OFC641993217
• CAS: 641993-21-7
• Category: Fluorinated Quinolines
• Synonyms: 3-Carboxy-1,4-dihydro-4-oxo-6-(trifluoromethyl)quinoline
• MDL Number: MFCD00206334

• IUPAC Name: 4-oxo-6-(trifluoromethyl)-1H-quinoline-3-carboxylic acid
• InChI: InChI=1S/C11H6F3NO3/c12-11(13,14)5-1-2-8-6(3-5)9(16)7(4-15-8)10(17)18/h1-4H,(H,15,16)(H,17,18)
• InChI Key: VUPSPASQZKLXMI-UHFFFAOYSA-N
• Isomeric SMILES: C1=CC2=C(C=C1C(F)(F)F)C(=O)C(=CN2)C(=O)O
• EC Number: 671-275-8

• Molecular Formula: C11H6F3NO3
• Molecular Weight: 257.17
• Melting Point: 270-272 °C

• XLogP3-AA: 2.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 257.02997754 g/mol
• Monoisotopic Mass: 257.02997754 g/mol
• Topological Polar Surface Area: 66.4Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 416