1,5-diethyl 2,2-difluoropentanedioate

• ChemBase ID: 293169
• Molecular Formular: C9H14F2O4
• Molecular Mass: 224.2018664
• Monoisotopic Mass: 224.08601537
• SMILES: O=C(OCC)C(F)(F)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCC(C(=O)OCC)(F)F
• InChI: InChI=1S/C9H14F2O4/c1-3-14-7(12)5-6-9(10,11)8(13)15-4-2/h3-6H2,1-2H3
• InChIKey: YVPKMLFMDHSTKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-diethyl 2,2-difluoropentanedioate
• IUPAC Traditional name: 1,5-diethyl 2,2-difluoropentanedioate
• Synonyms: Diethyl 2,2-difluoropentanedioate

Database IDs

• CAS Number: 428-97-7
• PubChem SID: 180678700
• PubChem CID: 20455495

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4348892
• LogD (pH = 7.4): 1.4348892
• Log P: 1.4348892
• Molar Refractivity: 47.5566 cm^3
• Polarizability: 18.593454 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%