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

• ChemBase ID: 235931
• Molecular Formular: C6H8ClF3N2O2
• Molecular Mass: 232.5881296
• Monoisotopic Mass: 232.02263985
• SMILES: N(C(=O)NCC(F)(F)F)C(=O)CCCl
• Canonical SMILES: ClCCC(=O)NC(=O)NCC(F)(F)F
• InChI: InChI=1S/C6H8ClF3N2O2/c7-2-1-4(13)12-5(14)11-3-6(8,9)10/h1-3H2,(H2,11,12,13,14)
• InChIKey: HMNPBLSASAHPBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11185224
• PubChem SID: 164291841
• PubChem CID: 43089771

CALCULATED PROPERTIES

• Acid pKa: 9.327155
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5778394
• LogD (pH = 7.4): 0.57285595
• Log P: 0.5779033
• Molar Refractivity: 42.5079 cm^3
• Polarizability: 15.959415 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 0.757

Product Information

• Purity: 95%