4-(pyridine-2-carbonyl)-2,8-bis(trifluoromethyl)quinoline

• ChemBase ID: 812461
• Molecular Formular: C17H8F6N2O
• Molecular Mass: 370.2486392
• Monoisotopic Mass: 370.05408221
• SMILES: C(=O)(c1ncccc1)c1c2c(c(ccc2)C(F)(F)F)nc(c1)C(F)(F)F
• Canonical SMILES: O=C(c1cc(nc2c1cccc2C(F)(F)F)C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C17H8F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h1-8H
• InChIKey: GZTUXOWPGYDWNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridine-2-carbonyl)-2,8-bis(trifluoromethyl)quinoline
• IUPAC Traditional name: 4-(pyridine-2-carbonyl)-2,8-bis(trifluoromethyl)quinoline
• Synonyms: (2,8-BIS(TRIFLUOROMETHYL)QUINOLIN-4-YL)(PYRIDIN-2-YL)METHANONE

Database IDs

• CAS Number: 35853-55-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8996263
• LogD (pH = 7.4): 4.8999743
• Log P: 4.8999786
• Molar Refractivity: 79.6013 cm^3
• Polarizability: 29.995987 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%