3-(4-fluorophenyl)azepane

• ChemBase ID: 117100
• Molecular Formular: C12H16FN
• Molecular Mass: 193.2605432
• Monoisotopic Mass: 193.12667774
• SMILES: N1CC(c2ccc(cc2)F)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCNC1
• InChI: InChI=1S/C12H16FN/c13-12-6-4-10(5-7-12)11-3-1-2-8-14-9-11/h4-7,11,14H,1-3,8-9H2
• InChIKey: QUVJBKWHZZDCQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)azepane
• IUPAC Traditional name: 3-(4-fluorophenyl)azepane
• Synonyms: 3-(4-fluorophenyl)azepane

Database IDs

• MDL Number: MFCD21092011
• PubChem SID: 162102112
• PubChem CID: 56724842

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.48715264
• LogD (pH = 7.4): -0.0074395393
• Log P: 2.743535
• Molar Refractivity: 56.2194 cm^3
• Polarizability: 21.744036 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.759

Product Information

• Purity: 95%