1-[6-(2,4-difluorophenoxy)pyridin-3-yl]-3-(trichloroethenyl)urea

• ChemBase ID: 95380
• Molecular Formular: C14H8Cl3F2N3O2
• Molecular Mass: 394.5880264
• Monoisotopic Mass: 392.96501599
• SMILES: N(C(=C(Cl)Cl)Cl)C(=O)Nc1ccc(nc1)Oc1c(cc(cc1)F)F
• Canonical SMILES: O=C(NC(=C(Cl)Cl)Cl)Nc1ccc(nc1)Oc1ccc(cc1F)F
• InChI: InChI=1S/C14H8Cl3F2N3O2/c15-12(16)13(17)22-14(23)21-8-2-4-11(20-6-8)24-10-3-1-7(18)5-9(10)19/h1-6H,(H2,21,22,23)
• InChIKey: YLSOTVQLXIGSPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(2,4-difluorophenoxy)pyridin-3-yl]-3-(trichloroethenyl)urea
• IUPAC Traditional name: 1-[6-(2,4-difluorophenoxy)pyridin-3-yl]-3-(trichloroethenyl)urea
• Synonyms: N-[6-(2,4-difluorophenoxy)-3-pyridyl]-N'-(1,2,2-trichlorovinyl)urea

Database IDs

• MDL Number: MFCD00111519
• PubChem SID: 162082029
• PubChem CID: 2779674

CALCULATED PROPERTIES

• Acid pKa: 11.57027
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.333965
• LogD (pH = 7.4): 4.33395
• Log P: 4.3339767
• Molar Refractivity: 108.2666 cm^3
• Polarizability: 32.652187 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true