2-(4-fluorophenyl)azepane

• ChemBase ID: 19451
• Molecular Formular: C12H16FN
• Molecular Mass: 193.2605432
• Monoisotopic Mass: 193.12667774
• SMILES: N1C(c2ccc(cc2)F)CCCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCCN1
• InChI: InChI=1S/C12H16FN/c13-11-7-5-10(6-8-11)12-4-2-1-3-9-14-12/h5-8,12,14H,1-4,9H2
• InChIKey: KYRNAJNHLFLGFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)azepane
• IUPAC Traditional name: 2-(4-fluorophenyl)azepane
• Synonyms: 2-(4-Fluorophenyl)azepane

Database IDs

• MDL Number: MFCD02663706
• PubChem SID: 160982758
• PubChem CID: 3614397

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.17961626
• LogD (pH = 7.4): 0.651994
• Log P: 3.0289984
• Molar Refractivity: 55.9356 cm^3
• Polarizability: 21.819534 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false