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

• ChemBase ID: 100398
• Molecular Formular: C15H15BrF3N3
• Molecular Mass: 374.1989096
• Monoisotopic Mass: 373.04014416
• SMILES: N1CCN(c2cc(nc3c2cc(cc3)Br)C(F)(F)F)CCC1
• Canonical SMILES: Brc1ccc2c(c1)c(cc(n2)C(F)(F)F)N1CCNCCC1
• InChI: InChI=1S/C15H15BrF3N3/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: LYMSMOVYSJPGBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03094527
• PubChem SID: 162086387
• PubChem CID: 2773421

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.60201675
• LogD (pH = 7.4): 1.6039661
• Log P: 3.795427
• Molar Refractivity: 83.2532 cm^3
• Polarizability: 31.94665 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant