2-(trifluoromethyl)quinoline-8-carbaldehyde

• ChemBase ID: 801124
• Molecular Formular: C11H6F3NO
• Molecular Mass: 225.1666496
• Monoisotopic Mass: 225.04014848
• SMILES: c1c(c2c(cc1)ccc(n2)C(F)(F)F)C=O
• Canonical SMILES: O=Cc1cccc2c1nc(cc2)C(F)(F)F
• InChI: InChI=1S/C11H6F3NO/c12-11(13,14)9-5-4-7-2-1-3-8(6-16)10(7)15-9/h1-6H
• InChIKey: CJCQBOVRBOFCLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)quinoline-8-carbaldehyde
• IUPAC Traditional name: 2-(trifluoromethyl)quinoline-8-carbaldehyde
• Synonyms: 2-(TRIFLUOROMETHYL)QUINOLINE-8-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.107101
• LogD (pH = 7.4): 3.1071017
• Log P: 3.1071017
• Molar Refractivity: 52.165 cm^3
• Polarizability: 19.87982 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%