[(E)-(3,3,3-trifluoro-2-oxopropylidene)amino]urea

• ChemBase ID: 179116
• Molecular Formular: C4H4F3N3O2
• Molecular Mass: 183.0886696
• Monoisotopic Mass: 183.02556104
• SMILES: NC(=O)N/N=C/C(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)/C=N/NC(=O)N
• InChI: InChI=1S/C4H4F3N3O2/c5-4(6,7)2(11)1-9-10-3(8)12/h1H,(H3,8,10,12)/b9-1+
• InChIKey: BGBHTIZXIUGGEA-XLUWADSXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(E)-(3,3,3-trifluoro-2-oxopropylidene)amino]urea
• IUPAC Traditional name: (E)-(3,3,3-trifluoro-2-oxopropylidene)aminourea
• Synonyms: 2-(3,3,3-Trifluoro-2-oxopropylidene)hydrazinecarboxamide

Database IDs

• CAS Number: 244268-37-9
• PubChem SID: 164235026
• PubChem CID: 22892832

CALCULATED PROPERTIES

• Acid pKa: 11.683401
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.41794553
• LogD (pH = 7.4): 0.41793004
• Log P: 0.41794574
• Molar Refractivity: 31.661 cm^3
• Polarizability: 11.29852 Å^3
• Polar Surface Area: 84.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - T792050

Intermediate in the production of herbicides.