methyl 2-(2,2,2-trifluoroethylimino)acetate

C5H6F3NO2 — CID 139818862

IUPACmethyl 2-(2,2,2-trifluoroethylimino)acetate
SMILESCOC(=O)/C=N/CC(F)(F)F
InChIInChI=1S/C5H6F3NO2/c1-11-4(10)2-9-3-5(6,7)8/h2H,3H2,1H3/b9-2+
InChIKeyMHBRWHNDDFLASQ-XNWCZRBMSA-N
MW169.10 g/mol
LogP0.79
Rot. Bonds2

About methyl 2-(2,2,2-trifluoroethylimino)acetate

methyl 2-(2,2,2-trifluoroethylimino)acetate (PubChem CID 139818862) has the molecular formula C5H6F3NO2 and a molecular weight of 169.10 g/mol. Its IUPAC name is methyl 2-(2,2,2-trifluoroethylimino)acetate.

Molecular Properties

Compound Namemethyl 2-(2,2,2-trifluoroethylimino)acetate
PubChem CID139818862
Molecular FormulaC5H6F3NO2
Molecular Weight169.10 g/mol
Exact Mass169.04
IUPAC Namemethyl 2-(2,2,2-trifluoroethylimino)acetate
SMILESCOC(=O)/C=N/CC(F)(F)F
InChIInChI=1S/C5H6F3NO2/c1-11-4(10)2-9-3-5(6,7)8/h2H,3H2,1H3/b9-2+
InChIKeyMHBRWHNDDFLASQ-XNWCZRBMSA-N
XLogP0.79
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.10
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2,2-trifluoroethylimino)acetate?
The IUPAC name of methyl 2-(2,2,2-trifluoroethylimino)acetate (CID 139818862) is methyl 2-(2,2,2-trifluoroethylimino)acetate.
What is the SMILES notation for methyl 2-(2,2,2-trifluoroethylimino)acetate?
The canonical SMILES for methyl 2-(2,2,2-trifluoroethylimino)acetate is COC(=O)/C=N/CC(F)(F)F.
What is the InChIKey of methyl 2-(2,2,2-trifluoroethylimino)acetate?
The InChIKey is MHBRWHNDDFLASQ-XNWCZRBMSA-N. The full InChI is InChI=1S/C5H6F3NO2/c1-11-4(10)2-9-3-5(6,7)8/h2H,3H2,1H3/b9-2+.
What are the key properties of methyl 2-(2,2,2-trifluoroethylimino)acetate?
methyl 2-(2,2,2-trifluoroethylimino)acetate has a molecular weight of 169.10 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2,2-trifluoroethylimino)acetate is sourced from PubChem (CID 139818862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).