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

• ChemBase ID: 99706
• Molecular Formular: C16H15F6N3
• Molecular Mass: 363.3008192
• Monoisotopic Mass: 363.11701682
• SMILES: N1CCN(c2cc(nc3c2cc(cc3)C(F)(F)F)C(F)(F)F)CCC1
• Canonical SMILES: FC(c1ccc2c(c1)c(cc(n2)C(F)(F)F)N1CCCNCC1)(F)F
• InChI: InChI=1S/C16H15F6N3/c17-15(18,19)10-2-3-12-11(8-10)13(9-14(24-12)16(20,21)22)25-6-1-4-23-5-7-25/h2-3,8-9,23H,1,4-7H2
• InChIKey: ZFUYIJNUMWMHSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,4-diazepan-1-yl)-2,6-bis(trifluoromethyl)quinoline
• IUPAC Traditional name: 4-(1,4-diazepan-1-yl)-2,6-bis(trifluoromethyl)quinoline
• Synonyms: 1-[2,6-Bis(trifluoromethyl)quinol-4-yl]homopiperazine 97%

Database IDs

• MDL Number: MFCD03094434
• PubChem SID: 162085963
• PubChem CID: 2773238

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6889251
• LogD (pH = 7.4): 1.7133732
• Log P: 3.904523
• Molar Refractivity: 81.6041 cm^3
• Polarizability: 30.325878 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant