(3,5-difluorophenyl)methyl cyclobutanecarboxylate

• ChemBase ID: 96501
• Molecular Formular: C12H12F2O2
• Molecular Mass: 226.2192864
• Monoisotopic Mass: 226.08053606
• SMILES: O(C(=O)C1CCC1)Cc1cc(cc(c1)F)F
• Canonical SMILES: O=C(C1CCC1)OCc1cc(F)cc(c1)F
• InChI: InChI=1S/C12H12F2O2/c13-10-4-8(5-11(14)6-10)7-16-12(15)9-2-1-3-9/h4-6,9H,1-3,7H2
• InChIKey: CTPXRHCAPYKLGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-difluorophenyl)methyl cyclobutanecarboxylate
• IUPAC Traditional name: (3,5-difluorophenyl)methyl cyclobutanecarboxylate
• Synonyms: 3,5-difluorobenzyl cyclobutane-1-carboxylate

Database IDs

• MDL Number: MFCD00275533
• PubChem SID: 162083150
• PubChem CID: 2781614

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1567903
• LogD (pH = 7.4): 3.1567903
• Log P: 3.1567903
• Molar Refractivity: 54.4584 cm^3
• Polarizability: 20.842846 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true