6-bromo-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]quinoline-4-carboxylic acid

• ChemBase ID: 262746
• Molecular Formular: C19H11BrF3NO3
• Molecular Mass: 438.1947496
• Monoisotopic Mass: 436.98743988
• SMILES: c1(c2c(nc(/C=C/c3ccc(OC(F)(F)F)cc3)c1)ccc(c2)Br)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)c(cc(n2)/C=C/c1ccc(cc1)OC(F)(F)F)C(=O)O
• InChI: InChI=1S/C19H11BrF3NO3/c20-12-4-8-17-15(9-12)16(18(25)26)10-13(24-17)5-1-11-2-6-14(7-3-11)27-19(21,22)23/h1-10H,(H,25,26)/b5-1+
• InChIKey: FGVBJYYHLUKJOO-ORCRQEGFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]quinoline-4-carboxylic acid
• IUPAC Traditional name: 6-bromo-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]quinoline-4-carboxylic acid
• Synonyms: 6-bromo-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD09048457
• PubChem SID: 164318656
• PubChem CID: 16776019

CALCULATED PROPERTIES

• Acid pKa: 3.5600452
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.6257606
• LogD (pH = 7.4): 3.2045376
• Log P: 6.5618496
• Molar Refractivity: 92.9363 cm^3
• Polarizability: 37.065014 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 311 - 313°C
• Hydrophobicity(logP): 6.798

Product Information

• Purity: 95%