ethyl 1-(2-ethoxy-2-oxoethyl)-2,2,3,3-tetrafluorocyclobutane-1-carboxylate

• ChemBase ID: 266101
• Molecular Formular: C11H14F4O4
• Molecular Mass: 286.2200728
• Monoisotopic Mass: 286.08282181
• SMILES: C1(C(C(C1)(F)F)(F)F)(C(=O)OCC)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC1(CC(C1(F)F)(F)F)C(=O)OCC
• InChI: InChI=1S/C11H14F4O4/c1-3-18-7(16)5-9(8(17)19-4-2)6-10(12,13)11(9,14)15/h3-6H2,1-2H3
• InChIKey: ZKAGOFGLMNMFDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2-ethoxy-2-oxoethyl)-2,2,3,3-tetrafluorocyclobutane-1-carboxylate
• IUPAC Traditional name: ethyl 1-(2-ethoxy-2-oxoethyl)-2,2,3,3-tetrafluorocyclobutane-1-carboxylate
• Synonyms: ethyl 1-(2-ethoxy-2-oxoethyl)-2,2,3,3-tetrafluorocyclobutane-1-carboxylate

Database IDs

• MDL Number: MFCD06253749
• PubChem SID: 164322011
• PubChem CID: 4737622

CALCULATED PROPERTIES

• Acid pKa: 15.898181
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8143035
• LogD (pH = 7.4): 1.8143035
• Log P: 1.8143035
• Molar Refractivity: 54.8451 cm^3
• Polarizability: 21.349283 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.897

Product Information

• Purity: 95%