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

• ChemBase ID: 802448
• Molecular Formular: C10H8F3NO
• Molecular Mass: 215.1718296
• Monoisotopic Mass: 215.05579854
• SMILES: C1Cc2c(CC1=O)cc(cn2)C(F)(F)F
• Canonical SMILES: O=C1CCc2c(C1)cc(cn2)C(F)(F)F
• InChI: InChI=1S/C10H8F3NO/c11-10(12,13)7-3-6-4-8(15)1-2-9(6)14-5-7/h3,5H,1-2,4H2
• InChIKey: RONGMKUOTQDOJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-6-one
• IUPAC Traditional name: 3-(trifluoromethyl)-7,8-dihydro-5H-quinolin-6-one
• Synonyms: 3-(TRIFLUOROMETHYL)-7,8-DIHYDROQUINOLIN-6(5H)-ONE

CALCULATED PROPERTIES

• Acid pKa: 13.500577
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.777602
• LogD (pH = 7.4): 1.7803389
• Log P: 1.7803743
• Molar Refractivity: 47.5746 cm^3
• Polarizability: 17.374138 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%