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

• ChemBase ID: 254312
• Molecular Formular: C6H8ClF3N2O2
• Molecular Mass: 232.5881296
• Monoisotopic Mass: 232.02263985
• SMILES: N(C(=O)C(Cl)C)C(=O)NCC(F)(F)F
• Canonical SMILES: O=C(NC(=O)C(Cl)C)NCC(F)(F)F
• InChI: InChI=1S/C6H8ClF3N2O2/c1-3(7)4(13)12-5(14)11-2-6(8,9)10/h3H,2H2,1H3,(H2,11,12,13,14)
• InChIKey: MWWZRXPYACBMPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloropropanoyl)-3-(2,2,2-trifluoroethyl)urea
• IUPAC Traditional name: 1-(2-chloropropanoyl)-3-(2,2,2-trifluoroethyl)urea
• Synonyms: 1-(2-chloropropanoyl)-3-(2,2,2-trifluoroethyl)urea

Database IDs

• MDL Number: MFCD11103772
• PubChem SID: 164310222
• PubChem CID: 43114816

CALCULATED PROPERTIES

• Acid pKa: 8.893988
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9094815
• LogD (pH = 7.4): 0.8961071
• Log P: 0.9096548
• Molar Refractivity: 42.3024 cm^3
• Polarizability: 15.962374 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.802

Product Information

• Purity: 95%