2-(3,4-difluorophenyl)-5-(propan-2-yl)azepane hydrochloride

• ChemBase ID: 167442
• Molecular Formular: C15H22ClF2N
• Molecular Mass: 289.7916864
• Monoisotopic Mass: 289.14088383
• SMILES: Cl.C1C(CCNC(C1)c1ccc(c(c1)F)F)C(C)C
• Canonical SMILES: CC(C1CCNC(CC1)c1ccc(c(c1)F)F)C.Cl
• InChI: InChI=1S/C15H21F2N.ClH/c1-10(2)11-4-6-15(18-8-7-11)12-3-5-13(16)14(17)9-12;/h3,5,9-11,15,18H,4,6-8H2,1-2H3;1H
• InChIKey: KUYOLLNXFXFBHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-difluorophenyl)-5-(propan-2-yl)azepane hydrochloride
• IUPAC Traditional name: 2-(3,4-difluorophenyl)-5-isopropylazepane hydrochloride
• Synonyms: 2-(3,4-Difluorophenyl)hexahydro-5-(1-methylethyl)-1H-azepine Hydrochoride

Database IDs

• PubChem SID: 162261575
• PubChem CID: 71316078

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0028802
• LogD (pH = 7.4): 2.0118618
• Log P: 4.190307
• Molar Refractivity: 69.8502 cm^3
• Polarizability: 27.000923 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D445940

A 2-substituted hexahydro azepine derivative.