1,3-diethyl 2-{2-[(ethoxycarbonyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl}propanedioate

• ChemBase ID: 95503
• Molecular Formular: C13H17F6NO6
• Molecular Mass: 397.2675992
• Monoisotopic Mass: 397.09600659
• SMILES: N(C(C(C(=O)OCC)C(=O)OCC)(C(F)(F)F)C(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)NC(C(F)(F)F)(C(F)(F)F)C(C(=O)OCC)C(=O)OCC
• InChI: InChI=1S/C13H17F6NO6/c1-4-24-8(21)7(9(22)25-5-2)11(12(14,15)16,13(17,18)19)20-10(23)26-6-3/h7H,4-6H2,1-3H3,(H,20,23)
• InChIKey: LXVWXEZZBPHFJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-{2-[(ethoxycarbonyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl}propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-{2-[(ethoxycarbonyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl}propanedioate
• Synonyms: diethyl 2-[1-[(ethoxycarbonyl)amino]-2,2,2-trifluoro-1-(trifluoromethyl)ethyl]malonate

Database IDs

• MDL Number: MFCD00566170
• PubChem SID: 162082152
• PubChem CID: 383568

CALCULATED PROPERTIES

• Acid pKa: 7.7716074
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5162416
• LogD (pH = 7.4): 2.385033
• Log P: 2.518294
• Molar Refractivity: 72.3059 cm^3
• Polarizability: 27.725227 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true