ethyl N-(2,2,2-trichloro-1-hydroxyethyl)carbamate

• ChemBase ID: 82177
• Molecular Formular: C5H8Cl3NO3
• Molecular Mass: 236.48092
• Monoisotopic Mass: 234.95697616
• SMILES: N(C(C(Cl)(Cl)Cl)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)NC(C(Cl)(Cl)Cl)O
• InChI: InChI=1S/C5H8Cl3NO3/c1-2-12-4(11)9-3(10)5(6,7)8/h3,10H,2H2,1H3,(H,9,11)
• InChIKey: ITMSAWKLJVGBIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-(2,2,2-trichloro-1-hydroxyethyl)carbamate
• IUPAC Traditional name: ethyl N-(2,2,2-trichloro-1-hydroxyethyl)carbamate
• Synonyms: ethyl N-(2,2,2-trichloro-1-hydroxyethyl)carbamate

Database IDs

• MDL Number: MFCD00034596
• PubChem SID: 162069296
• PubChem CID: 10944

CALCULATED PROPERTIES

• Acid pKa: 9.437148
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3803743
• LogD (pH = 7.4): 1.3768901
• Log P: 1.3804189
• Molar Refractivity: 46.7192 cm^3
• Polarizability: 18.41778 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true