2,3,3-trichloro-N-[6-(2,6-dichlorophenoxy)pyridin-3-yl]prop-2-enamide

• ChemBase ID: 79164
• Molecular Formular: C14H7Cl5N2O2
• Molecular Mass: 412.48258
• Monoisotopic Mass: 409.89501587
• SMILES: N(c1ccc(nc1)Oc1c(cccc1Cl)Cl)C(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: ClC(=C(Cl)Cl)C(=O)Nc1ccc(nc1)Oc1c(Cl)cccc1Cl
• InChI: InChI=1S/C14H7Cl5N2O2/c15-8-2-1-3-9(16)12(8)23-10-5-4-7(6-20-10)21-14(22)11(17)13(18)19/h1-6H,(H,21,22)
• InChIKey: XKAXMDOAPXOLJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3-trichloro-N-[6-(2,6-dichlorophenoxy)pyridin-3-yl]prop-2-enamide
• IUPAC Traditional name: 2,3,3-trichloro-N-[6-(2,6-dichlorophenoxy)pyridin-3-yl]prop-2-enamide
• Synonyms: N1-[6-(2,6-dichlorophenoxy)-3-pyridyl]-2,3,3-trichloroacrylamide

Database IDs

• MDL Number: MFCD00107490
• PubChem SID: 162043927
• PubChem CID: 2774772

CALCULATED PROPERTIES

• Acid pKa: 11.91691
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.195679
• LogD (pH = 7.4): 5.1956787
• Log P: 5.1956916
• Molar Refractivity: 104.7666 cm^3
• Polarizability: 35.82438 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false