6-bromo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid

• ChemBase ID: 262616
• Molecular Formular: C19H11BrF3NO2
• Molecular Mass: 422.1953496
• Monoisotopic Mass: 420.99252526
• SMILES: c1(c2c(nc(/C=C/c3cc(C(F)(F)F)ccc3)c1)ccc(c2)Br)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)c(cc(n2)/C=C/c1cccc(c1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C19H11BrF3NO2/c20-13-5-7-17-15(9-13)16(18(25)26)10-14(24-17)6-4-11-2-1-3-12(8-11)19(21,22)23/h1-10H,(H,25,26)/b6-4+
• InChIKey: GNUUPQRQZLKZNH-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid
• IUPAC Traditional name: 6-bromo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid
• Synonyms: 6-bromo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD09047704
• PubChem SID: 164318526
• PubChem CID: 16775277

CALCULATED PROPERTIES

• Acid pKa: 3.560043
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0724974
• LogD (pH = 7.4): 2.6512744
• Log P: 6.0085864
• Molar Refractivity: 95.8397 cm^3
• Polarizability: 36.29777 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 310 - 312°C
• Hydrophobicity(logP): 6.653

Product Information

• Purity: 95%