1-(2-chloro-6-fluorobenzoyl)-3-(trichloroethenyl)urea

• ChemBase ID: 95604
• Molecular Formular: C10H5Cl4FN2O2
• Molecular Mass: 345.9693032
• Monoisotopic Mass: 343.90891635
• SMILES: N(C(=O)c1c(cccc1Cl)F)C(=O)NC(=C(Cl)Cl)Cl
• Canonical SMILES: O=C(NC(=O)c1c(F)cccc1Cl)NC(=C(Cl)Cl)Cl
• InChI: InChI=1S/C10H5Cl4FN2O2/c11-4-2-1-3-5(15)6(4)9(18)17-10(19)16-8(14)7(12)13/h1-3H,(H2,16,17,18,19)
• InChIKey: HLJSQTJIPIXGPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00119995
• PubChem SID: 162082253
• PubChem CID: 2780073

CALCULATED PROPERTIES

• Acid pKa: 8.598065
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.519439
• LogD (pH = 7.4): 3.4934075
• Log P: 3.5197856
• Molar Refractivity: 92.2389 cm^3
• Polarizability: 27.248604 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true