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

• ChemBase ID: 807600
• Molecular Formular: C15H13F6N3
• Molecular Mass: 349.2742392
• Monoisotopic Mass: 349.10136675
• SMILES: c1c(c2c(cc1)c(cc(n2)C(F)(F)F)N1CCNCC1)C(F)(F)F
• Canonical SMILES: FC(c1cc(N2CCNCC2)c2c(n1)c(ccc2)C(F)(F)F)(F)F
• InChI: InChI=1S/C15H13F6N3/c16-14(17,18)10-3-1-2-9-11(24-6-4-22-5-7-24)8-12(15(19,20)21)23-13(9)10/h1-3,8,22H,4-7H2
• InChIKey: MIGQWBMOCOHDID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperazin-1-yl)-2,8-bis(trifluoromethyl)quinoline
• IUPAC Traditional name: 4-(piperazin-1-yl)-2,8-bis(trifluoromethyl)quinoline
• Synonyms: 2,8-BIS(TRIFLUOROMETHYL)-4-(PIPERAZIN-1-YL)QUINOLINE

Database IDs

• CAS Number: 401567-76-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.86323977
• LogD (pH = 7.4): 2.4115272
• Log P: 3.8445632
• Molar Refractivity: 76.7387 cm^3
• Polarizability: 28.531446 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%