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

• ChemBase ID: 100395
• Molecular Formular: C15H15F4N3
• Molecular Mass: 313.2933128
• Monoisotopic Mass: 313.12021038
• SMILES: N1(c2c3c(nc(c2)C(F)(F)F)ccc(c3)F)CCCNCC1
• Canonical SMILES: Fc1ccc2c(c1)c(cc(n2)C(F)(F)F)N1CCNCCC1
• InChI: InChI=1S/C15H15F4N3/c16-10-2-3-12-11(8-10)13(9-14(21-12)15(17,18)19)22-6-1-4-20-5-7-22/h2-3,8-9,20H,1,4-7H2
• InChIKey: BQPCTRPHCUDOHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,4-diazepan-1-yl)-6-fluoro-2-(trifluoromethyl)quinoline
• IUPAC Traditional name: 4-(1,4-diazepan-1-yl)-6-fluoro-2-(trifluoromethyl)quinoline
• Synonyms: 1-[6-Fluoro-2-(trifluoromethyl)quinolin-4-yl]homopiperazine 97%

Database IDs

• MDL Number: MFCD03094525
• PubChem SID: 162086532
• PubChem CID: 2774816

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.02475245
• LogD (pH = 7.4): 0.9759176
• Log P: 3.1693764
• Molar Refractivity: 75.8468 cm^3
• Polarizability: 28.789476 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant