1-[2-(4-fluorophenoxy)pyridin-3-yl]-3-(trichloroethenyl)urea

• ChemBase ID: 95381
• Molecular Formular: C14H9Cl3FN3O2
• Molecular Mass: 376.5975632
• Monoisotopic Mass: 374.9744378
• SMILES: N(C(=C(Cl)Cl)Cl)C(=O)Nc1c(nccc1)Oc1ccc(cc1)F
• Canonical SMILES: O=C(Nc1cccnc1Oc1ccc(cc1)F)NC(=C(Cl)Cl)Cl
• InChI: InChI=1S/C14H9Cl3FN3O2/c15-11(16)12(17)21-14(22)20-10-2-1-7-19-13(10)23-9-5-3-8(18)4-6-9/h1-7H,(H2,20,21,22)
• InChIKey: KYVVTQGZJBWKME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00111714
• PubChem SID: 162082030
• PubChem CID: 2779676

CALCULATED PROPERTIES

• Acid pKa: 10.734853
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.191244
• LogD (pH = 7.4): 4.191085
• Log P: 4.191275
• Molar Refractivity: 108.0502 cm^3
• Polarizability: 32.826984 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true