methyl 3,3,3-trifluoro-2-iminopropanoate

• ChemBase ID: 64086
• Molecular Formular: C4H4F3NO2
• Molecular Mass: 155.0752696
• Monoisotopic Mass: 155.01941303
• SMILES: C(C(=N)C(=O)OC)(F)(F)F
• Canonical SMILES: COC(=O)C(=N)C(F)(F)F
• InChI: InChI=1S/C4H4F3NO2/c1-10-3(9)2(8)4(5,6)7/h8H,1H3
• InChIKey: VXRKQIZTMTZQNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,3,3-trifluoro-2-iminopropanoate
• IUPAC Traditional name: methyl 3,3,3-trifluoro-2-iminopropanoate
• Synonyms: Methyl 3,3,3-trifluoro-2-iminopropanoate

Database IDs

• MDL Number: MFCD20275209
• PubChem SID: 162029825
• PubChem CID: 71299018

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5900912
• LogD (pH = 7.4): 1.5900915
• Log P: 1.5900915
• Molar Refractivity: 36.241 cm^3
• Polarizability: 9.513259 Å^3
• Polar Surface Area: 50.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%