1-(4-fluorophenyl)-3-(trichloroethenyl)urea

• ChemBase ID: 95576
• Molecular Formular: C9H6Cl3FN2O
• Molecular Mass: 283.5141432
• Monoisotopic Mass: 281.95297408
• SMILES: N(C(=C(Cl)Cl)Cl)C(=O)Nc1ccc(cc1)F
• Canonical SMILES: O=C(Nc1ccc(cc1)F)NC(=C(Cl)Cl)Cl
• InChI: InChI=1S/C9H6Cl3FN2O/c10-7(11)8(12)15-9(16)14-6-3-1-5(13)2-4-6/h1-4H,(H2,14,15,16)
• InChIKey: IOCGMFGGOAKGPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-3-(trichloroethenyl)urea
• IUPAC Traditional name: 1-(4-fluorophenyl)-3-(trichloroethenyl)urea
• Synonyms: N-(4-fluorophenyl)-N'-(1,2,2-trichlorovinyl)urea

Database IDs

• MDL Number: MFCD00119700
• PubChem SID: 162082225
• PubChem CID: 2780013

CALCULATED PROPERTIES

• Acid pKa: 11.743966
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.3142025
• LogD (pH = 7.4): 3.3141851
• Log P: 3.3142025
• Molar Refractivity: 83.6528 cm^3
• Polarizability: 23.435661 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true