methyl 2-(trifluoromethylimino)acetate

C4H4F3NO2 — CID 140972943

IUPACmethyl 2-(trifluoromethylimino)acetate
SMILESCOC(=O)C=NC(F)(F)F
InChIInChI=1S/C4H4F3NO2/c1-10-3(9)2-8-4(5,6)7/h2H,1H3
InChIKeyIHEPASLKLBGUDX-UHFFFAOYSA-N
MW155.07 g/mol
LogP0.75
Rot. Bonds1

About methyl 2-(trifluoromethylimino)acetate

methyl 2-(trifluoromethylimino)acetate (PubChem CID 140972943) has the molecular formula C4H4F3NO2 and a molecular weight of 155.07 g/mol. Its IUPAC name is methyl 2-(trifluoromethylimino)acetate.

Molecular Properties

Compound Namemethyl 2-(trifluoromethylimino)acetate
PubChem CID140972943
Molecular FormulaC4H4F3NO2
Molecular Weight155.07 g/mol
Exact Mass155.02
IUPAC Namemethyl 2-(trifluoromethylimino)acetate
SMILESCOC(=O)C=NC(F)(F)F
InChIInChI=1S/C4H4F3NO2/c1-10-3(9)2-8-4(5,6)7/h2H,1H3
InChIKeyIHEPASLKLBGUDX-UHFFFAOYSA-N
XLogP0.75
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.07
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze methyl 2-(trifluoromethylimino)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(trifluoromethylimino)acetate?
The IUPAC name of methyl 2-(trifluoromethylimino)acetate (CID 140972943) is methyl 2-(trifluoromethylimino)acetate.
What is the SMILES notation for methyl 2-(trifluoromethylimino)acetate?
The canonical SMILES for methyl 2-(trifluoromethylimino)acetate is COC(=O)C=NC(F)(F)F.
What is the InChIKey of methyl 2-(trifluoromethylimino)acetate?
The InChIKey is IHEPASLKLBGUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F3NO2/c1-10-3(9)2-8-4(5,6)7/h2H,1H3.
What are the key properties of methyl 2-(trifluoromethylimino)acetate?
methyl 2-(trifluoromethylimino)acetate has a molecular weight of 155.07 g/mol, XLogP of 0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(trifluoromethylimino)acetate is sourced from PubChem (CID 140972943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).