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

• ChemBase ID: 93704
• Molecular Formular: C14H12Cl2F3N3
• Molecular Mass: 350.1663896
• Monoisotopic Mass: 349.03603742
• SMILES: N1(c2cc(nc3c(cc(cc23)Cl)Cl)C(F)(F)F)CCNCC1
• Canonical SMILES: Clc1cc(Cl)c2c(c1)c(cc(n2)C(F)(F)F)N1CCNCC1
• InChI: InChI=1S/C14H12Cl2F3N3/c15-8-5-9-11(22-3-1-20-2-4-22)7-12(14(17,18)19)21-13(9)10(16)6-8/h5-7,20H,1-4H2
• InChIKey: GANUKJJMANECSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09258956
• PubChem SID: 162080389
• PubChem CID: 26985245

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1957203
• LogD (pH = 7.4): 2.743979
• Log P: 4.174804
• Molar Refractivity: 80.3746 cm^3
• Polarizability: 31.114725 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true