3-[(2-fluorophenyl)methyl]azepane

• ChemBase ID: 169242
• Molecular Formular: C13H18FN
• Molecular Mass: 207.2871232
• Monoisotopic Mass: 207.1423278
• SMILES: C1CCCNCC1Cc1ccccc1F
• Canonical SMILES: Fc1ccccc1CC1CCCCNC1
• InChI: InChI=1S/C13H18FN/c14-13-7-2-1-6-12(13)9-11-5-3-4-8-15-10-11/h1-2,6-7,11,15H,3-5,8-10H2
• InChIKey: PZXFDWZDCUXQAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-fluorophenyl)methyl]azepane
• IUPAC Traditional name: 3-[(2-fluorophenyl)methyl]azepane
• Synonyms: 3-[(2-Fluorophenyl)methyl]hexahydro-1H-azepine

Database IDs

• CAS Number: 1158747-37-5
• PubChem SID: 162263374
• PubChem CID: 71316870

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.045113843
• LogD (pH = 7.4): 0.365242
• Log P: 3.1881037
• Molar Refractivity: 60.8204 cm^3
• Polarizability: 23.590464 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F595790

A 3-substituted hexahydro azepine derivative.