{3-[(acetyloxy)methyl]-2-fluorophenyl}methyl acetate

• ChemBase ID: 95651
• Molecular Formular: C12H13FO4
• Molecular Mass: 240.2276232
• Monoisotopic Mass: 240.07978712
• SMILES: O(C(=O)C)Cc1c(c(ccc1)COC(=O)C)F
• Canonical SMILES: CC(=O)OCc1cccc(c1F)COC(=O)C
• InChI: InChI=1S/C12H13FO4/c1-8(14)16-6-10-4-3-5-11(12(10)13)7-17-9(2)15/h3-5H,6-7H2,1-2H3
• InChIKey: PZOKAYPTLWBNPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(acetyloxy)methyl]-2-fluorophenyl}methyl acetate
• IUPAC Traditional name: {3-[(acetyloxy)methyl]-2-fluorophenyl}methyl acetate
• Synonyms: 3-[(acetyloxy)methyl]-2-fluorobenzyl acetate

Database IDs

• MDL Number: MFCD00121075
• PubChem SID: 162082300
• PubChem CID: 2780180

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4634991
• LogD (pH = 7.4): 1.4634991
• Log P: 1.4634991
• Molar Refractivity: 58.2092 cm^3
• Polarizability: 22.659388 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true