1,3-diethyl 2-acetamido-2-(2,2,2-trifluoroethyl)propanedioate

• ChemBase ID: 291216
• Molecular Formular: C11H16F3NO5
• Molecular Mass: 299.2436496
• Monoisotopic Mass: 299.09805728
• SMILES: O=C(OCC)C(CC(F)(F)F)(NC(=O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)(CC(F)(F)F)NC(=O)C
• InChI: InChI=1S/C11H16F3NO5/c1-4-19-8(17)10(15-7(3)16,6-11(12,13)14)9(18)20-5-2/h4-6H2,1-3H3,(H,15,16)
• InChIKey: DTCBHHXHXMSJQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-acetamido-2-(2,2,2-trifluoroethyl)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-acetamido-2-(2,2,2-trifluoroethyl)propanedioate
• Synonyms: Diethyl 2-acetamido-2-(2,2,2-trifluoroethyl)malonate

Database IDs

• CAS Number: 120097-64-5
• PubChem SID: 180676747
• PubChem CID: 14132850

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.5043704
• Log P: 0.50590897
• Molar Refractivity: 60.3293 cm^3
• Polarizability: 23.477259 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 9.810643
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.50588953

PROPERTIES

Product Information

• Purity: 95+%