2-(5-fluoro-2-methoxyphenyl)azepane

• ChemBase ID: 19460
• Molecular Formular: C13H18FNO
• Molecular Mass: 223.2865232
• Monoisotopic Mass: 223.13724242
• SMILES: c1(c(ccc(c1)F)OC)C1NCCCCC1
• Canonical SMILES: COc1ccc(cc1C1CCCCCN1)F
• InChI: InChI=1S/C13H18FNO/c1-16-13-7-6-10(14)9-11(13)12-5-3-2-4-8-15-12/h6-7,9,12,15H,2-5,8H2,1H3
• InChIKey: UIZJEQKILOKIAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-fluoro-2-methoxyphenyl)azepane
• IUPAC Traditional name: 2-(5-fluoro-2-methoxyphenyl)azepane
• Synonyms: 2-(5-Fluoro-2-methoxyphenyl)azepane

Database IDs

• MDL Number: MFCD05190353
• PubChem SID: 160982767
• PubChem CID: 45075220

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.23085062
• LogD (pH = 7.4): 1.1160042
• Log P: 2.8713272
• Molar Refractivity: 62.3988 cm^3
• Polarizability: 24.337797 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false