2-(4-fluorophenyl)-5-methylazepane hydrochloride

• ChemBase ID: 169175
• Molecular Formular: C13H19ClFN
• Molecular Mass: 243.7480632
• Monoisotopic Mass: 243.11900551
• SMILES: c1(ccc(cc1)F)C1CCC(CCN1)C.Cl
• Canonical SMILES: CC1CCNC(CC1)c1ccc(cc1)F.Cl
• InChI: InChI=1S/C13H18FN.ClH/c1-10-2-7-13(15-9-8-10)11-3-5-12(14)6-4-11;/h3-6,10,13,15H,2,7-9H2,1H3;1H
• InChIKey: DVIGPTAGGNLVPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-5-methylazepane hydrochloride
• IUPAC Traditional name: 2-(4-fluorophenyl)-5-methylazepane hydrochloride
• Synonyms: 2-(4-Fluorophenyl)hexahydro-5-methyl-1H-azepine Hydrochoride

Database IDs

• PubChem SID: 162263307
• PubChem CID: 71316853

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.10585105
• LogD (pH = 7.4): 0.92062354
• Log P: 3.3160176
• Molar Refractivity: 60.4842 cm^3
• Polarizability: 23.66283 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F595225

A 2,5-disubstituted hexahydro azepine derivative.