8-chloro-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline

• ChemBase ID: 100400
• Molecular Formular: C14H13ClF3N3
• Molecular Mass: 315.7213296
• Monoisotopic Mass: 315.07500977
• SMILES: n1c(cc(c2c1c(ccc2)Cl)N1CCNCC1)C(F)(F)F
• Canonical SMILES: FC(c1cc(N2CCNCC2)c2c(n1)c(Cl)ccc2)(F)F
• InChI: InChI=1S/C14H13ClF3N3/c15-10-3-1-2-9-11(21-6-4-19-5-7-21)8-12(14(16,17)18)20-13(9)10/h1-3,8,19H,4-7H2
• InChIKey: GYLMHFWBDILTEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline
• IUPAC Traditional name: 8-chloro-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline
• Synonyms: 1-[8-Chloro-2-(trifluoromethyl)quinol-4-yl]piperazine 97%

Database IDs

• MDL Number: MFCD03094529
• PubChem SID: 162086594
• PubChem CID: 2773918

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5884948
• LogD (pH = 7.4): 2.1349154
• Log P: 3.5707595
• Molar Refractivity: 75.5698 cm^3
• Polarizability: 29.1591 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant