1-[6-(4-fluorophenoxy)pyridin-3-yl]-3-(trichloroethenyl)urea

• ChemBase ID: 95379
• Molecular Formular: C14H9Cl3FN3O2
• Molecular Mass: 376.5975632
• Monoisotopic Mass: 374.9744378
• SMILES: N(C(=C(Cl)Cl)Cl)C(=O)Nc1ccc(nc1)Oc1ccc(cc1)F
• Canonical SMILES: O=C(NC(=C(Cl)Cl)Cl)Nc1ccc(nc1)Oc1ccc(cc1)F
• InChI: InChI=1S/C14H9Cl3FN3O2/c15-12(16)13(17)21-14(22)20-9-3-6-11(19-7-9)23-10-4-1-8(18)2-5-10/h1-7H,(H2,20,21,22)
• InChIKey: PVQNJMWMEKRFQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00179128
• PubChem SID: 162082028
• PubChem CID: 2779672

CALCULATED PROPERTIES

• Acid pKa: 11.573359
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.191261
• LogD (pH = 7.4): 4.1912484
• Log P: 4.191275
• Molar Refractivity: 108.0502 cm^3
• Polarizability: 32.825565 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true