6-methyl-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline

• ChemBase ID: 100251
• Molecular Formular: C15H16F3N3
• Molecular Mass: 295.3028496
• Monoisotopic Mass: 295.12963219
• SMILES: n1c(cc(c2c1ccc(c2)C)N1CCNCC1)C(F)(F)F
• Canonical SMILES: FC(c1cc(N2CCNCC2)c2c(n1)ccc(c2)C)(F)F
• InChI: InChI=1S/C15H16F3N3/c1-10-2-3-12-11(8-10)13(21-6-4-19-5-7-21)9-14(20-12)15(16,17)18/h2-3,8-9,19H,4-7H2,1H3
• InChIKey: ZKHOZLXKYFBVMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline
• IUPAC Traditional name: 6-methyl-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline
• Synonyms: 1-[6-Methyl-2-(trifluoromethyl)quinol-4-yl]piperazine 97%; 6-methyl-4-piperazino-2-(trifluoromethyl)quinoline

Database IDs

• CAS Number: 544429-25-6
• MDL Number: MFCD00728815
• PubChem SID: 162086443
• PubChem CID: 2775690

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.447277
• LogD (pH = 7.4): 2.0328946
• Log P: 3.4801362
• Molar Refractivity: 75.8062 cm^3
• Polarizability: 28.952513 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%