1-[4-(decyloxy)-2-fluorophenyl]ethan-1-one

• ChemBase ID: 100029
• Molecular Formular: C18H27FO2
• Molecular Mass: 294.4041832
• Monoisotopic Mass: 294.19950832
• SMILES: O(c1cc(c(cc1)C(=O)C)F)CCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCOc1ccc(c(c1)F)C(=O)C
• InChI: InChI=1S/C18H27FO2/c1-3-4-5-6-7-8-9-10-13-21-16-11-12-17(15(2)20)18(19)14-16/h11-12,14H,3-10,13H2,1-2H3
• InChIKey: SGTCQYRBFYAPGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(decyloxy)-2-fluorophenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(decyloxy)-2-fluorophenyl]ethanone
• Synonyms: 4'-Decyloxy-2'-fluoroacetophenone

Database IDs

• MDL Number: MFCD00143202
• PubChem SID: 162086327
• PubChem CID: 2773945

CALCULATED PROPERTIES

• Acid pKa: 15.473241
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.507235
• LogD (pH = 7.4): 5.507235
• Log P: 5.507235
• Molar Refractivity: 84.62 cm^3
• Polarizability: 32.80321 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant