2-{[2,8-bis(trifluoromethyl)quinolin-4-yl]methyl}pyridin-1-ium-1-olate

• ChemBase ID: 815322
• Molecular Formular: C17H10F6N2O
• Molecular Mass: 372.2645192
• Monoisotopic Mass: 372.06973227
• SMILES: [n+]1(c(cccc1)Cc1c2c(c(ccc2)C(F)(F)F)nc(c1)C(F)(F)F)[O-]
• Canonical SMILES: [O-][n+]1ccccc1Cc1cc(nc2c1cccc2C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C17H10F6N2O/c18-16(19,20)13-6-3-5-12-10(8-11-4-1-2-7-25(11)26)9-14(17(21,22)23)24-15(12)13/h1-7,9H,8H2
• InChIKey: IWTFZQWLOJYLRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2,8-bis(trifluoromethyl)quinolin-4-yl]methyl}pyridin-1-ium-1-olate
• IUPAC Traditional name: 2-{[2,8-bis(trifluoromethyl)quinolin-4-yl]methyl}pyridin-1-ium-1-olate
• Synonyms: 2-((2,8-bis(trifluoromethyl)quinolin-4-yl)methyl)pyridine 1-oxide

Database IDs

• CAS Number: 83012-10-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.81204
• LogD (pH = 7.4): 3.8120658
• Log P: 3.812066
• Molar Refractivity: 82.273 cm^3
• Polarizability: 30.176128 Å^3
• Polar Surface Area: 39.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%