ethyl [(2,6-difluorophenyl)carbamoyl]formate

• ChemBase ID: 95666
• Molecular Formular: C10H9F2NO3
• Molecular Mass: 229.1801664
• Monoisotopic Mass: 229.05504959
• SMILES: N(c1c(cccc1F)F)C(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)Nc1c(F)cccc1F
• InChI: InChI=1S/C10H9F2NO3/c1-2-16-10(15)9(14)13-8-6(11)4-3-5-7(8)12/h3-5H,2H2,1H3,(H,13,14)
• InChIKey: GWHFTPUKLJFLLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl [(2,6-difluorophenyl)carbamoyl]formate
• IUPAC Traditional name: ethyl [(2,6-difluorophenyl)carbamoyl]formate
• Synonyms: ethyl 2-(2,6-difluoroanilino)-2-oxoacetate

Database IDs

• MDL Number: MFCD00111798
• PubChem SID: 162082315
• PubChem CID: 2780199

CALCULATED PROPERTIES

• Acid pKa: 9.006774
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1918612
• LogD (pH = 7.4): 2.1819148
• Log P: 2.1919897
• Molar Refractivity: 52.6664 cm^3
• Polarizability: 19.254862 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true