1-(2,6-difluorophenyl)-3-(trichloroethenyl)urea

• ChemBase ID: 95577
• Molecular Formular: C9H5Cl3F2N2O
• Molecular Mass: 301.5046064
• Monoisotopic Mass: 299.94355227
• SMILES: N(C(=C(Cl)Cl)Cl)C(=O)Nc1c(cccc1F)F
• Canonical SMILES: O=C(Nc1c(F)cccc1F)NC(=C(Cl)Cl)Cl
• InChI: InChI=1S/C9H5Cl3F2N2O/c10-7(11)8(12)16-9(17)15-6-4(13)2-1-3-5(6)14/h1-3H,(H2,15,16,17)
• InChIKey: YUHQKAJNBYWPHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-difluorophenyl)-3-(trichloroethenyl)urea
• IUPAC Traditional name: 1-(2,6-difluorophenyl)-3-(trichloroethenyl)urea
• Synonyms: N-(2,6-difluorophenyl)-N'-(1,2,2-trichlorovinyl)urea

Database IDs

• MDL Number: MFCD00113576
• PubChem SID: 162082226
• PubChem CID: 2780015

CALCULATED PROPERTIES

• Acid pKa: 10.130613
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.4568949
• LogD (pH = 7.4): 3.4561393
• Log P: 3.4569046
• Molar Refractivity: 83.8692 cm^3
• Polarizability: 23.30262 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true