2-(3-fluorophenyl)-5,5-dimethylazepane hydrochloride

• ChemBase ID: 169173
• Molecular Formular: C14H21ClFN
• Molecular Mass: 257.7746432
• Monoisotopic Mass: 257.13465558
• SMILES: c1(cccc(c1)F)C1CCC(CCN1)(C)C.Cl
• Canonical SMILES: Fc1cccc(c1)C1NCCC(CC1)(C)C.Cl
• InChI: InChI=1S/C14H20FN.ClH/c1-14(2)7-6-13(16-9-8-14)11-4-3-5-12(15)10-11;/h3-5,10,13,16H,6-9H2,1-2H3;1H
• InChIKey: TYZIETGTBSNEHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)-5,5-dimethylazepane hydrochloride
• IUPAC Traditional name: 2-(3-fluorophenyl)-5,5-dimethylazepane hydrochloride
• Synonyms: 2-(3-Fluorophenyl)hexahydro-5,5-dimethyl-1H-azepine Hydrochoride

Database IDs

• PubChem SID: 162263305
• PubChem CID: 71316851

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.4092126
• LogD (pH = 7.4): 1.2591126
• Log P: 3.6160645
• Molar Refractivity: 64.9593 cm^3
• Polarizability: 25.506609 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F595215

A 2,5-substituted hexahydro azepine derivative.