2-(trifluoromethyl)quinoline-6-carbaldehyde

• ChemBase ID: 801737
• Molecular Formular: C11H6F3NO
• Molecular Mass: 225.1666496
• Monoisotopic Mass: 225.04014848
• SMILES: c1cc2c(cc1C=O)ccc(n2)C(F)(F)F
• Canonical SMILES: O=Cc1ccc2c(c1)ccc(n2)C(F)(F)F
• InChI: InChI=1S/C11H6F3NO/c12-11(13,14)10-4-2-8-5-7(6-16)1-3-9(8)15-10/h1-6H
• InChIKey: LAHKKTLEVUAUCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)quinoline-6-carbaldehyde
• IUPAC Traditional name: 2-(trifluoromethyl)quinoline-6-carbaldehyde
• Synonyms: 2-(TRIFLUOROMETHYL)QUINOLINE-6-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1070976
• LogD (pH = 7.4): 3.1071017
• Log P: 3.1071017
• Molar Refractivity: 52.165 cm^3
• Polarizability: 19.87606 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%