4-(1,4-diazepan-1-yl)-6,8-difluoro-2-(trifluoromethyl)quinoline

• ChemBase ID: 93705
• Molecular Formular: C15H14F5N3
• Molecular Mass: 331.283776
• Monoisotopic Mass: 331.11078856
• SMILES: N1(c2cc(nc3c(cc(cc23)F)F)C(F)(F)F)CCCNCC1
• Canonical SMILES: Fc1cc(F)c2c(c1)c(cc(n2)C(F)(F)F)N1CCNCCC1
• InChI: InChI=1S/C15H14F5N3/c16-9-6-10-12(23-4-1-2-21-3-5-23)8-13(15(18,19)20)22-14(10)11(17)7-9/h6-8,21H,1-5H2
• InChIKey: QZGODDRZHOXCMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,4-diazepan-1-yl)-6,8-difluoro-2-(trifluoromethyl)quinoline
• IUPAC Traditional name: 4-(1,4-diazepan-1-yl)-6,8-difluoro-2-(trifluoromethyl)quinoline
• Synonyms: 1-[6,8-Difluoro-2-(trifluoromethyl)quinol-4-yl]homopiperazine

Database IDs

• MDL Number: MFCD09258957
• PubChem SID: 162080390
• PubChem CID: 26985248

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12266612
• LogD (pH = 7.4): 1.1182159
• Log P: 3.3120785
• Molar Refractivity: 76.0632 cm^3
• Polarizability: 28.60334 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true