2-[2-oxo-6-(trifluoromethoxy)-1,2,3,4-tetrahydroquinolin-1-yl]acetamide

• ChemBase ID: 98712
• Molecular Formular: C12H11F3N2O3
• Molecular Mass: 288.2225496
• Monoisotopic Mass: 288.07217688
• SMILES: N1(c2c(cc(cc2)OC(F)(F)F)CCC1=O)CC(=O)N
• Canonical SMILES: NC(=O)CN1C(=O)CCc2c1ccc(c2)OC(F)(F)F
• InChI: InChI=1S/C12H11F3N2O3/c13-12(14,15)20-8-2-3-9-7(5-8)1-4-11(19)17(9)6-10(16)18/h2-3,5H,1,4,6H2,(H2,16,18)
• InChIKey: NKGNURVJZIXPRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-oxo-6-(trifluoromethoxy)-1,2,3,4-tetrahydroquinolin-1-yl]acetamide
• IUPAC Traditional name: 2-[2-oxo-6-(trifluoromethoxy)-3,4-dihydroquinolin-1-yl]acetamide
• Synonyms: 2-[3,4-Dihydro-2-oxo-6-(trifluoromethoxy)quinolin-1(2H)-yl]acetamide

Database IDs

• MDL Number: MFCD11501064
• PubChem SID: 162085094
• PubChem CID: 44119613

CALCULATED PROPERTIES

• Acid pKa: 13.803452
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4828372
• LogD (pH = 7.4): 1.4828373
• Log P: 1.4828372
• Molar Refractivity: 58.2789 cm^3
• Polarizability: 23.280663 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant