4-(4-fluorophenyl)azepane hydrochloride

• ChemBase ID: 247950
• Molecular Formular: C12H17ClFN
• Molecular Mass: 229.7214832
• Monoisotopic Mass: 229.10335545
• SMILES: N1CCC(c2ccc(cc2)F)CCC1.Cl
• Canonical SMILES: Fc1ccc(cc1)C1CCNCCC1.Cl
• InChI: InChI=1S/C12H16FN.ClH/c13-12-5-3-11(4-6-12)10-2-1-8-14-9-7-10;/h3-6,10,14H,1-2,7-9H2;1H
• InChIKey: KDRLSUHCFKNZRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)azepane hydrochloride
• IUPAC Traditional name: 4-(4-fluorophenyl)azepane hydrochloride
• Synonyms: 4-(4-fluorophenyl)azepane hydrochloride

Database IDs

• PubChem SID: 164303860
• PubChem CID: 71758343

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5663407
• LogD (pH = 7.4): -0.11903109
• Log P: 2.6655812
• Molar Refractivity: 56.2964 cm^3
• Polarizability: 21.7448 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 3.045

Product Information

• Purity: 95%