trichloroprop-2-enamide

• ChemBase ID: 80985
• Molecular Formular: C3H2Cl3NO
• Molecular Mass: 174.41308
• Monoisotopic Mass: 172.92019673
• SMILES: O=C(C(=C(Cl)Cl)Cl)N
• Canonical SMILES: ClC(=C(C(=O)N)Cl)Cl
• InChI: InChI=1S/C3H2Cl3NO/c4-1(2(5)6)3(7)8/h(H2,7,8)
• InChIKey: BJVAUAPBLDCULS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trichloroprop-2-enamide
• IUPAC Traditional name: acroylamide, trichloro-
• Synonyms: 2,3,3-trichloroacrylamide

Database IDs

• MDL Number: MFCD00052703
• PubChem SID: 162068104
• PubChem CID: 77488

CALCULATED PROPERTIES

• Acid pKa: 8.966629
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.86941737
• LogD (pH = 7.4): 0.87940353
• Log P: 0.8692854
• Molar Refractivity: 44.3045 cm^3
• Polarizability: 13.09743 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true