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

• ChemBase ID: 280324
• Molecular Formular: C10H8F3NO
• Molecular Mass: 215.1718296
• Monoisotopic Mass: 215.05579854
• SMILES: c1(C(F)(F)F)cc2C(=O)CCCc2nc1
• Canonical SMILES: O=C1CCCc2c1cc(cn2)C(F)(F)F
• InChI: InChI=1S/C10H8F3NO/c11-10(12,13)6-4-7-8(14-5-6)2-1-3-9(7)15/h4-5H,1-3H2
• InChIKey: PPBDRJRJPMFIMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09802214
• PubChem SID: 180665855
• PubChem CID: 25324065

CALCULATED PROPERTIES

• Acid pKa: 15.780759
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8149571
• LogD (pH = 7.4): 1.8152134
• Log P: 1.8152167
• Molar Refractivity: 47.7197 cm^3
• Polarizability: 17.360292 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.972

Product Information

• Purity: 95%; 98%