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

• ChemBase ID: 813931
• Molecular Formular: C10H8F3NO
• Molecular Mass: 215.1718296
• Monoisotopic Mass: 215.05579854
• SMILES: C1Cc2c(C(=O)C1)ccc(n2)C(F)(F)F
• Canonical SMILES: O=C1CCCc2c1ccc(n2)C(F)(F)F
• InChI: InChI=1S/C10H8F3NO/c11-10(12,13)9-5-4-6-7(14-9)2-1-3-8(6)15/h4-5H,1-3H2
• InChIKey: JVPZAYNWTHVFNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 890301-86-7

CALCULATED PROPERTIES

• Acid pKa: 15.87888
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2010665
• LogD (pH = 7.4): 2.201067
• Log P: 2.201067
• Molar Refractivity: 47.3477 cm^3
• Polarizability: 17.363352 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%