2,2,2-trichloro-1-(2-cyanoacetamido)ethyl acetate

• ChemBase ID: 80880
• Molecular Formular: C7H7Cl3N2O3
• Molecular Mass: 273.50108
• Monoisotopic Mass: 271.95222513
• SMILES: N(C(C(Cl)(Cl)Cl)OC(=O)C)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)NC(C(Cl)(Cl)Cl)OC(=O)C
• InChI: InChI=1S/C7H7Cl3N2O3/c1-4(13)15-6(7(8,9)10)12-5(14)2-3-11/h6H,2H2,1H3,(H,12,14)
• InChIKey: AADMPHFPLJLCFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloro-1-(2-cyanoacetamido)ethyl acetate
• IUPAC Traditional name: 2,2,2-trichloro-1-(2-cyanoacetamido)ethyl acetate
• Synonyms: 2,2,2-trichloro-1-[(2-cyanoacetyl)amino]ethyl acetate

Database IDs

• MDL Number: MFCD00118848
• PubChem SID: 162067999
• PubChem CID: 2776703

CALCULATED PROPERTIES

• Acid pKa: 2.697979
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.14203998
• LogD (pH = 7.4): -0.14725497
• Log P: 0.7956225
• Molar Refractivity: 54.8219 cm^3
• Polarizability: 21.42894 Å^3
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true