2-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-6-one

• ChemBase ID: 802452
• Molecular Formular: C10H8F3NO
• Molecular Mass: 215.1718296
• Monoisotopic Mass: 215.05579854
• SMILES: C1Cc2c(CC1=O)ccc(n2)C(F)(F)F
• Canonical SMILES: O=C1CCc2c(C1)ccc(n2)C(F)(F)F
• InChI: InChI=1S/C10H8F3NO/c11-10(12,13)9-4-1-6-5-7(15)2-3-8(6)14-9/h1,4H,2-3,5H2
• InChIKey: LNLWYYXQBBHWHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-6-one
• IUPAC Traditional name: 2-(trifluoromethyl)-7,8-dihydro-5H-quinolin-6-one
• Synonyms: 2-(TRIFLUOROMETHYL)-7,8-DIHYDROQUINOLIN-6(5H)-ONE

CALCULATED PROPERTIES

• Acid pKa: 13.811903
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1662185
• LogD (pH = 7.4): 2.1662245
• Log P: 2.1662247
• Molar Refractivity: 47.2026 cm^3
• Polarizability: 17.377274 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%