(2,2,2-trifluoroethyl)urea

• ChemBase ID: 250275
• Molecular Formular: C3H5F3N2O
• Molecular Mass: 142.0798096
• Monoisotopic Mass: 142.03539745
• SMILES: C(CNC(=O)N)(F)(F)F
• Canonical SMILES: NC(=O)NCC(F)(F)F
• InChI: InChI=1S/C3H5F3N2O/c4-3(5,6)1-8-2(7)9/h1H2,(H3,7,8,9)
• InChIKey: KBHCMKXZLFVXRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2,2-trifluoroethyl)urea
• IUPAC Traditional name: 2,2,2-trifluoroethylurea
• Synonyms: N-(2,2,2-trifluoroethyl)urea

Database IDs

• CAS Number: 819-60-3
• MDL Number: MFCD07346279
• PubChem SID: 164306185
• PubChem CID: 251521

CALCULATED PROPERTIES

• Acid pKa: 11.261141
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.18506205
• LogD (pH = 7.4): -0.18510023
• Log P: -0.18506156
• Molar Refractivity: 23.4894 cm^3
• Polarizability: 8.533027 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): -0.016

Product Information

• Purity: 95%