1-[4-(azepan-1-yl)-3-fluorophenyl]ethan-1-one

• ChemBase ID: 58035
• Molecular Formular: C14H18FNO
• Molecular Mass: 235.2972232
• Monoisotopic Mass: 235.13724242
• SMILES: c1(N2CCCCCC2)c(cc(C(=O)C)cc1)F
• Canonical SMILES: Fc1cc(ccc1N1CCCCCC1)C(=O)C
• InChI: InChI=1S/C14H18FNO/c1-11(17)12-6-7-14(13(15)10-12)16-8-4-2-3-5-9-16/h6-7,10H,2-5,8-9H2,1H3
• InChIKey: WJTOLWYDSXKUOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(azepan-1-yl)-3-fluorophenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(azepan-1-yl)-3-fluorophenyl]ethanone
• Synonyms: 1-(4-Azepan-1-yl-3-fluorophenyl)ethanone

Database IDs

• MDL Number: MFCD02633409
• PubChem SID: 162062798
• PubChem CID: 616536

CALCULATED PROPERTIES

• Acid pKa: 16.338472
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0765684
• LogD (pH = 7.4): 3.0765738
• Log P: 3.0765738
• Molar Refractivity: 67.8488 cm^3
• Polarizability: 25.177542 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false