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

• ChemBase ID: 100402
• Molecular Formular: C15H15F4N3
• Molecular Mass: 313.2933128
• Monoisotopic Mass: 313.12021038
• SMILES: N1(c2c3c(nc(c2)C(F)(F)F)c(ccc3)F)CCCNCC1
• Canonical SMILES: Fc1cccc2c1nc(cc2N1CCNCCC1)C(F)(F)F
• InChI: InChI=1S/C15H15F4N3/c16-11-4-1-3-10-12(22-7-2-5-20-6-8-22)9-13(15(17,18)19)21-14(10)11/h1,3-4,9,20H,2,5-8H2
• InChIKey: BVXOFEATSZXALH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,4-diazepan-1-yl)-8-fluoro-2-(trifluoromethyl)quinoline
• IUPAC Traditional name: 4-(1,4-diazepan-1-yl)-8-fluoro-2-(trifluoromethyl)quinoline
• Synonyms: 1-[8-Fluoro-2-(trifluoromethyl)quinol-4-yl]homopiperazine 97%

Database IDs

• MDL Number: MFCD03094531
• PubChem SID: 162086933
• PubChem CID: 2774817

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.020238627
• LogD (pH = 7.4): 0.97445804
• Log P: 3.1693764
• Molar Refractivity: 75.8468 cm^3
• Polarizability: 28.795292 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant