1-[2-fluoro-4-(nonyloxy)phenyl]ethan-1-one

• ChemBase ID: 100072
• Molecular Formular: C17H25FO2
• Molecular Mass: 280.3776032
• Monoisotopic Mass: 280.18385826
• SMILES: O=C(c1c(cc(cc1)OCCCCCCCCC)F)C
• Canonical SMILES: CCCCCCCCCOc1ccc(c(c1)F)C(=O)C
• InChI: InChI=1S/C17H25FO2/c1-3-4-5-6-7-8-9-12-20-15-10-11-16(14(2)19)17(18)13-15/h10-11,13H,3-9,12H2,1-2H3
• InChIKey: CUJWMNOBXKQCCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-fluoro-4-(nonyloxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-fluoro-4-(nonyloxy)phenyl]ethanone
• Synonyms: 2'-Fluoro-4'-nonyloxyacetophenone 97%

Database IDs

• MDL Number: MFCD00142715
• PubChem SID: 162086291
• PubChem CID: 2774671

CALCULATED PROPERTIES

• Acid pKa: 15.473241
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.0626664
• LogD (pH = 7.4): 5.0626664
• Log P: 5.0626664
• Molar Refractivity: 80.019 cm^3
• Polarizability: 30.962635 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant