2-(3,4-difluorophenyl)azepane

• ChemBase ID: 19448
• Molecular Formular: C12H15F2N
• Molecular Mass: 211.2510064
• Monoisotopic Mass: 211.11725593
• SMILES: c1(cc(c(cc1)F)F)C1NCCCCC1
• Canonical SMILES: Fc1cc(ccc1F)C1CCCCCN1
• InChI: InChI=1S/C12H15F2N/c13-10-6-5-9(8-11(10)14)12-4-2-1-3-7-15-12/h5-6,8,12,15H,1-4,7H2
• InChIKey: JGVUNRUXHFNXHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-difluorophenyl)azepane
• IUPAC Traditional name: 2-(3,4-difluorophenyl)azepane
• Synonyms: 2-(3,4-Difluorophenyl)azepane

Database IDs

• CAS Number: 946726-82-5
• MDL Number: MFCD08687581
• PubChem SID: 160982755
• PubChem CID: 45075219

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.012445441
• LogD (pH = 7.4): 1.0178559
• Log P: 3.1717005
• Molar Refractivity: 56.152 cm^3
• Polarizability: 21.495346 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