1-methyl-3-phenyl-5-(trifluoromethyl)-1,4-dihydroquinolin-4-one

• ChemBase ID: 810538
• Molecular Formular: C17H12F3NO
• Molecular Mass: 303.2784896
• Monoisotopic Mass: 303.08709867
• SMILES: c1cc2c(c(c1)C(F)(F)F)c(=O)c(cn2C)c1ccccc1
• Canonical SMILES: O=c1c(cn(c2c1c(ccc2)C(F)(F)F)C)c1ccccc1
• InChI: InChI=1S/C17H12F3NO/c1-21-10-12(11-6-3-2-4-7-11)16(22)15-13(17(18,19)20)8-5-9-14(15)21/h2-10H,1H3
• InChIKey: LIRIZWODPYKKSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-phenyl-5-(trifluoromethyl)-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 1-methyl-3-phenyl-5-(trifluoromethyl)quinolin-4-one
• Synonyms: 1-METHYL-3-PHENYL-5-TRIFLUOROMETHYL-1H-QUINOLIN-4-ONE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.331771
• LogD (pH = 7.4): 4.331798
• Log P: 4.3317986
• Molar Refractivity: 79.6793 cm^3
• Polarizability: 28.563555 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%