1-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]-3-(trichloroethenyl)urea

• ChemBase ID: 95281
• Molecular Formular: C18H13Cl4F3N2O2
• Molecular Mass: 488.1152296
• Monoisotopic Mass: 485.96832305
• SMILES: N(C(=C(Cl)Cl)Cl)C(=O)Nc1cc(ccc1Oc1cc(c(c(c1)C)Cl)C)C(F)(F)F
• Canonical SMILES: O=C(Nc1cc(ccc1Oc1cc(C)c(c(c1)C)Cl)C(F)(F)F)NC(=C(Cl)Cl)Cl
• InChI: InChI=1S/C18H13Cl4F3N2O2/c1-8-5-11(6-9(2)14(8)19)29-13-4-3-10(18(23,24)25)7-12(13)26-17(28)27-16(22)15(20)21/h3-7H,1-2H3,(H2,26,27,28)
• InChIKey: TUNBSGJDHXTTJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]-3-(trichloroethenyl)urea
• IUPAC Traditional name: 1-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]-3-(trichloroethenyl)urea
• Synonyms: N-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]-N'-(1,2,2-trichlorovinyl)urea

Database IDs

• MDL Number: MFCD00098313
• PubChem SID: 162081931
• PubChem CID: 2779494

CALCULATED PROPERTIES

• Acid pKa: 11.231739
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 7.180523
• LogD (pH = 7.4): 7.1804643
• Log P: 7.180524
• Molar Refractivity: 130.5381 cm^3
• Polarizability: 40.622753 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false