6-[bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 5717
• Molecular Formular: C14H9F9N2O
• Molecular Mass: 392.2196888
• Monoisotopic Mass: 392.0571169
• SMILES: [nH]1c(=O)cc(c2cc(ccc12)N(CC(F)(F)F)CC(F)(F)F)C(F)(F)F
• Canonical SMILES: O=c1cc(c2c([nH]1)ccc(c2)N(CC(F)(F)F)CC(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C14H9F9N2O/c15-12(16,17)5-25(6-13(18,19)20)7-1-2-10-8(3-7)9(14(21,22)23)4-11(26)24-10/h1-4H,5-6H2,(H,24,26)
• InChIKey: ULBPQWIGZUGPHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-[bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one
• Synonyms: 6-[BIS(2,2,2-TRIFLUOROETHYL)AMINO]-4-(TRIFLUOROMETHYL)QUINOLIN-2(1H)-ONE

Database IDs

• PubChem SID: 160969144; 99444560
• PubChem CID: 11560224

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.431079
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2792006
• LogD (pH = 7.4): 4.2792006
• Log P: 4.2792006
• Molar Refractivity: 75.8225 cm^3
• Polarizability: 25.411865 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.43
• LOG S: -4.81
• Solubility (Water): 6.07e-03 g/l

DETAILS

DrugBank - DB08089

Drug information: experimental