ethyl 4,4-diethoxy-2-fluorobutanoate

• ChemBase ID: 235227
• Molecular Formular: C10H19FO4
• Molecular Mass: 222.2538632
• Monoisotopic Mass: 222.12673731
• SMILES: C(C(C(=O)OCC)F)C(OCC)OCC
• Canonical SMILES: CCOC(CC(C(=O)OCC)F)OCC
• InChI: InChI=1S/C10H19FO4/c1-4-13-9(14-5-2)7-8(11)10(12)15-6-3/h8-9H,4-7H2,1-3H3
• InChIKey: XKUOYWPHDDHSKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,4-diethoxy-2-fluorobutanoate
• IUPAC Traditional name: ethyl 4,4-diethoxy-2-fluorobutanoate
• Synonyms: ethyl 4,4-diethoxy-2-fluorobutanoate

Database IDs

• MDL Number: MFCD22056382
• PubChem SID: 164291137
• PubChem CID: 71755458

CALCULATED PROPERTIES

• Acid pKa: 18.584223
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7810024
• LogD (pH = 7.4): 1.7810024
• Log P: 1.7810024
• Molar Refractivity: 52.6904 cm^3
• Polarizability: 21.122625 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.623

Product Information

• Purity: 95%