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

• ChemBase ID: 241528
• Molecular Formular: C9H12F2O3
• Molecular Mass: 206.1865864
• Monoisotopic Mass: 206.07545068
• SMILES: C(C(=O)OCC)(C1CC(=O)CC1)(F)F
• Canonical SMILES: CCOC(=O)C(C1CCC(=O)C1)(F)F
• InChI: InChI=1S/C9H12F2O3/c1-2-14-8(13)9(10,11)6-3-4-7(12)5-6/h6H,2-5H2,1H3
• InChIKey: RFZZLLYZIMHVAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22565878
• PubChem SID: 164297438
• PubChem CID: 71756808

CALCULATED PROPERTIES

• Acid pKa: 15.40977
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5333775
• LogD (pH = 7.4): 1.5333775
• Log P: 1.5333775
• Molar Refractivity: 44.2301 cm^3
• Polarizability: 17.123968 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.609

Product Information

• Purity: 95%