2-cyano-N-(2,2,2-trichloro-1-hydroxyethyl)acetamide

• ChemBase ID: 80879
• Molecular Formular: C5H5Cl3N2O2
• Molecular Mass: 231.4644
• Monoisotopic Mass: 229.94166045
• SMILES: N(C(C(Cl)(Cl)Cl)O)C(=O)CC#N
• Canonical SMILES: OC(C(Cl)(Cl)Cl)NC(=O)CC#N
• InChI: InChI=1S/C5H5Cl3N2O2/c6-5(7,8)4(12)10-3(11)1-2-9/h4,12H,1H2,(H,10,11)
• InChIKey: BQTQWELXEBAEEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(2,2,2-trichloro-1-hydroxyethyl)acetamide
• IUPAC Traditional name: 2-cyano-N-(2,2,2-trichloro-1-hydroxyethyl)acetamide
• Synonyms: N1-(2,2,2-trichloro-1-hydroxyethyl)-2-cyanoacetamide

Database IDs

• MDL Number: MFCD00118846
• PubChem SID: 162067998
• PubChem CID: 2776701

CALCULATED PROPERTIES

• Acid pKa: 2.4968073
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5851196
• LogD (pH = 7.4): -0.5888356
• Log P: 0.35449713
• Molar Refractivity: 45.6704 cm^3
• Polarizability: 17.58753 Å^3
• Polar Surface Area: 73.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true