6,8-dichloro-4-(1,4-diazepan-1-yl)-2-(trifluoromethyl)quinoline

• ChemBase ID: 93706
• Molecular Formular: C15H14Cl2F3N3
• Molecular Mass: 364.1929696
• Monoisotopic Mass: 363.05168748
• SMILES: N1(c2cc(nc3c(cc(cc23)Cl)Cl)C(F)(F)F)CCCNCC1
• Canonical SMILES: Clc1cc(Cl)c2c(c1)c(cc(n2)C(F)(F)F)N1CCNCCC1
• InChI: InChI=1S/C15H14Cl2F3N3/c16-9-6-10-12(23-4-1-2-21-3-5-23)8-13(15(18,19)20)22-14(10)11(17)7-9/h6-8,21H,1-5H2
• InChIKey: KDQNDTPSWCXBQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dichloro-4-(1,4-diazepan-1-yl)-2-(trifluoromethyl)quinoline
• IUPAC Traditional name: 6,8-dichloro-4-(1,4-diazepan-1-yl)-2-(trifluoromethyl)quinoline
• Synonyms: 1-[6,8-Dichloro-2-(trifluoromethyl)quinol-4-yl]homopiperazine

Database IDs

• MDL Number: MFCD09258958
• PubChem SID: 162080391
• PubChem CID: 26985251

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0460293
• LogD (pH = 7.4): 2.0470498
• Log P: 4.234764
• Molar Refractivity: 85.24 cm^3
• Polarizability: 32.931973 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true