ethyl [(2,2-difluoroethyl)carbamoyl]formate

• ChemBase ID: 248245
• Molecular Formular: C6H9F2NO3
• Molecular Mass: 181.1373664
• Monoisotopic Mass: 181.05504959
• SMILES: C(=O)(C(=O)OCC)NCC(F)F
• Canonical SMILES: CCOC(=O)C(=O)NCC(F)F
• InChI: InChI=1S/C6H9F2NO3/c1-2-12-6(11)5(10)9-3-4(7)8/h4H,2-3H2,1H3,(H,9,10)
• InChIKey: ZDRWMNNHVQOTJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl [(2,2-difluoroethyl)carbamoyl]formate
• IUPAC Traditional name: ethyl [(2,2-difluoroethyl)carbamoyl]formate
• Synonyms: ethyl [(2,2-difluoroethyl)carbamoyl]formate

Database IDs

• PubChem SID: 164304155
• PubChem CID: 71758423

CALCULATED PROPERTIES

• Acid pKa: 9.581567
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.35532108
• LogD (pH = 7.4): 0.35282925
• Log P: 0.35535297
• Molar Refractivity: 35.2356 cm^3
• Polarizability: 13.629545 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.754

Product Information

• Purity: 95%