6-(trifluoromethoxy)-1,4-dihydroquinolin-4-one

• ChemBase ID: 179907
• Molecular Formular: C10H6F3NO2
• Molecular Mass: 229.1553496
• Monoisotopic Mass: 229.0350631
• SMILES: c1cc2c(cc1OC(F)(F)F)c(=O)cc[nH]2
• Canonical SMILES: O=c1cc[nH]c2c1cc(cc2)OC(F)(F)F
• InChI: InChI=1S/C10H6F3NO2/c11-10(12,13)16-6-1-2-8-7(5-6)9(15)3-4-14-8/h1-5H,(H,14,15)
• InChIKey: LFCAVZDSLWEEOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethoxy)-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 6-(trifluoromethoxy)-1H-quinolin-4-one

Database IDs

• CAS Number: 175203-87-9
• PubChem SID: 164235817
• PubChem CID: 2775104

CALCULATED PROPERTIES

• Acid pKa: 10.911514
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3810363
• LogD (pH = 7.4): 3.3809144
• Log P: 3.3810415
• Molar Refractivity: 48.089 cm^3
• Polarizability: 18.062263 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true