ethyl 2-fluoro-2-(3-oxocyclohexyl)acetate

• ChemBase ID: 241766
• Molecular Formular: C10H15FO3
• Molecular Mass: 202.2227032
• Monoisotopic Mass: 202.10052256
• SMILES: C(=O)(C(C1CC(=O)CCC1)F)OCC
• Canonical SMILES: CCOC(=O)C(C1CCCC(=O)C1)F
• InChI: InChI=1S/C10H15FO3/c1-2-14-10(13)9(11)7-4-3-5-8(12)6-7/h7,9H,2-6H2,1H3
• InChIKey: VAFKMVZYEZQHLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164297676
• PubChem CID: 71756866

CALCULATED PROPERTIES

• Acid pKa: 17.75706
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5002218
• LogD (pH = 7.4): 1.5002218
• Log P: 1.5002218
• Molar Refractivity: 48.3032 cm^3
• Polarizability: 19.062933 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.545

Product Information

• Purity: 95%