ethyl 2,2-difluoro-2-(3-oxocyclohexyl)acetate

• ChemBase ID: 240358
• Molecular Formular: C10H14F2O3
• Molecular Mass: 220.2131664
• Monoisotopic Mass: 220.09110075
• SMILES: C(C(=O)OCC)(C1CC(=O)CCC1)(F)F
• Canonical SMILES: CCOC(=O)C(C1CCCC(=O)C1)(F)F
• InChI: InChI=1S/C10H14F2O3/c1-2-15-9(14)10(11,12)7-4-3-5-8(13)6-7/h7H,2-6H2,1H3
• InChIKey: TVQFBZSFRXWHQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,2-difluoro-2-(3-oxocyclohexyl)acetate
• IUPAC Traditional name: ethyl 2,2-difluoro-2-(3-oxocyclohexyl)acetate
• Synonyms: ethyl 2,2-difluoro-2-(3-oxocyclohexyl)acetate

Database IDs

• MDL Number: MFCD22421772
• PubChem SID: 164296268
• PubChem CID: 10513102

CALCULATED PROPERTIES

• Acid pKa: 15.500684
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9779463
• LogD (pH = 7.4): 1.9779462
• Log P: 1.9779463
• Molar Refractivity: 48.8311 cm^3
• Polarizability: 18.920547 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.168

Product Information

• Purity: 95%