ethyl 2-{[(2,2,2-trifluoroethoxy)carbonyl]amino}acetate

• ChemBase ID: 260244
• Molecular Formular: C7H10F3NO4
• Molecular Mass: 229.1538096
• Monoisotopic Mass: 229.05619247
• SMILES: C(COC(=O)NCC(=O)OCC)(F)(F)F
• Canonical SMILES: CCOC(=O)CNC(=O)OCC(F)(F)F
• InChI: InChI=1S/C7H10F3NO4/c1-2-14-5(12)3-11-6(13)15-4-7(8,9)10/h2-4H2,1H3,(H,11,13)
• InChIKey: BBEHOVWWDPJBHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[(2,2,2-trifluoroethoxy)carbonyl]amino}acetate
• IUPAC Traditional name: ethyl 2-{[(2,2,2-trifluoroethoxy)carbonyl]amino}acetate
• Synonyms: ethyl 2-{[(2,2,2-trifluoroethoxy)carbonyl]amino}acetate

Database IDs

• MDL Number: MFCD12197150
• PubChem SID: 164316154
• PubChem CID: 45791528

CALCULATED PROPERTIES

• Acid pKa: 10.302793
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7484544
• LogD (pH = 7.4): 0.74797946
• Log P: 0.7484604
• Molar Refractivity: 42.0386 cm^3
• Polarizability: 16.183086 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38 - 40°C
• Hydrophobicity(logP): 1.655

Product Information

• Purity: 95%