ethyl (2Z)-3-[(1E)-[(carbamoylamino)imino]methyl]-4,4,4-trifluorobut-2-enoate

• ChemBase ID: 159907
• Molecular Formular: C8H10F3N3O3
• Molecular Mass: 253.1785096
• Monoisotopic Mass: 253.06742586
• SMILES: NC(=O)N/N=C/C(=C/C(=O)OCC)/C(F)(F)F
• Canonical SMILES: CCOC(=O)/C=C(\C(F)(F)F)/C=N/NC(=O)N
• InChI: InChI=1S/C8H10F3N3O3/c1-2-17-6(15)3-5(8(9,10)11)4-13-14-7(12)16/h3-4H,2H2,1H3,(H3,12,14,16)/b5-3-,13-4+
• InChIKey: FBHKYTHJLYPZMO-OHOMROLUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2Z)-3-[(1E)-[(carbamoylamino)imino]methyl]-4,4,4-trifluorobut-2-enoate
• IUPAC Traditional name: ethyl (2Z)-3-[(1E)-[(carbamoylamino)imino]methyl]-4,4,4-trifluorobut-2-enoate
• Synonyms: 3-[[(Aminocarbonyl)hydrazono]methyl]-4,4,4-trifluoro-2-butenoic Acid Ethyl Ester; 3-[[2-(Aminocarbonyl)hydrazinylidene]methyl]-4,4,4-trifluoro-2-butenoic Acid Ethyl Ester

Database IDs

• CAS Number: 244268-38-0
• PubChem SID: 162254042
• PubChem CID: 59939867

CALCULATED PROPERTIES

• Acid pKa: 11.827902
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.38614845
• LogD (pH = 7.4): 0.38613626
• Log P: 0.38614896
• Molar Refractivity: 52.0886 cm^3
• Polarizability: 18.82962 Å^3
• Polar Surface Area: 93.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Powder

DETAILS

Toronto Research Chemicals - A603060

Intermediate in the production of herbicides