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

• ChemBase ID: 260985
• Molecular Formular: C3H6F3N3O
• Molecular Mass: 157.0944496
• Monoisotopic Mass: 157.04629649
• SMILES: C(CNC(=O)NN)(F)(F)F
• Canonical SMILES: NNC(=O)NCC(F)(F)F
• InChI: InChI=1S/C3H6F3N3O/c4-3(5,6)1-8-2(10)9-7/h1,7H2,(H2,8,9,10)
• InChIKey: NOTCAMCNFOCZPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11212698
• PubChem SID: 164316895
• PubChem CID: 43163995

CALCULATED PROPERTIES

• Acid pKa: 10.150964
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.48322687
• LogD (pH = 7.4): -0.4822796
• Log P: -0.48153725
• Molar Refractivity: 27.9735 cm^3
• Polarizability: 9.922635 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): -0.836

Product Information

• Purity: 95%