1-(2-chloroacetyl)-3-(2,2,2-trifluoroethyl)urea

• ChemBase ID: 250401
• Molecular Formular: C5H6ClF3N2O2
• Molecular Mass: 218.5615496
• Monoisotopic Mass: 218.00698978
• SMILES: N(C(=O)NCC(F)(F)F)C(=O)CCl
• Canonical SMILES: ClCC(=O)NC(=O)NCC(F)(F)F
• InChI: InChI=1S/C5H6ClF3N2O2/c6-1-3(12)11-4(13)10-2-5(7,8)9/h1-2H2,(H2,10,11,12,13)
• InChIKey: FPKURPKYGSRQSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroacetyl)-3-(2,2,2-trifluoroethyl)urea
• IUPAC Traditional name: 1-(2-chloroacetyl)-3-(2,2,2-trifluoroethyl)urea
• Synonyms: 2-chloro-N-{[(2,2,2-trifluoroethyl)amino]carbonyl}acetamide

Database IDs

• MDL Number: MFCD07346326
• PubChem SID: 164306311
• PubChem CID: 7131046

CALCULATED PROPERTIES

• Acid pKa: 8.744112
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.3406459
• LogD (pH = 7.4): 0.32188293
• Log P: 0.34089056
• Molar Refractivity: 37.8085 cm^3
• Polarizability: 14.223569 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 1.273

Product Information

• Purity: 95%