1-(trifluoromethoxy)ethyl ethanimidate

C5H8F3NO2 — CID 135267730

IUPAC1-(trifluoromethoxy)ethyl ethanimidate
SMILES[H]/N=C(\C)OC(C)OC(F)(F)F
InChIInChI=1S/C5H8F3NO2/c1-3(9)10-4(2)11-5(6,7)8/h4,9H,1-2H3/b9-3+
InChIKeyLJKRXJFKZXUMAO-YCRREMRBSA-N
MW171.12 g/mol
LogP1.88
Rot. Bonds2

About 1-(trifluoromethoxy)ethyl ethanimidate

1-(trifluoromethoxy)ethyl ethanimidate (PubChem CID 135267730) has the molecular formula C5H8F3NO2 and a molecular weight of 171.12 g/mol. Its IUPAC name is 1-(trifluoromethoxy)ethyl ethanimidate.

Molecular Properties

Compound Name1-(trifluoromethoxy)ethyl ethanimidate
PubChem CID135267730
Molecular FormulaC5H8F3NO2
Molecular Weight171.12 g/mol
Exact Mass171.05
IUPAC Name1-(trifluoromethoxy)ethyl ethanimidate
SMILES[H]/N=C(\C)OC(C)OC(F)(F)F
InChIInChI=1S/C5H8F3NO2/c1-3(9)10-4(2)11-5(6,7)8/h4,9H,1-2H3/b9-3+
InChIKeyLJKRXJFKZXUMAO-YCRREMRBSA-N
XLogP1.88
TPSA42.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.12
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-(trifluoromethoxy)ethyl ethanimidate 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 1-(trifluoromethoxy)ethyl ethanimidate?
The IUPAC name of 1-(trifluoromethoxy)ethyl ethanimidate (CID 135267730) is 1-(trifluoromethoxy)ethyl ethanimidate.
What is the SMILES notation for 1-(trifluoromethoxy)ethyl ethanimidate?
The canonical SMILES for 1-(trifluoromethoxy)ethyl ethanimidate is [H]/N=C(\C)OC(C)OC(F)(F)F.
What is the InChIKey of 1-(trifluoromethoxy)ethyl ethanimidate?
The InChIKey is LJKRXJFKZXUMAO-YCRREMRBSA-N. The full InChI is InChI=1S/C5H8F3NO2/c1-3(9)10-4(2)11-5(6,7)8/h4,9H,1-2H3/b9-3+.
What are the key properties of 1-(trifluoromethoxy)ethyl ethanimidate?
1-(trifluoromethoxy)ethyl ethanimidate has a molecular weight of 171.12 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethoxy)ethyl ethanimidate is sourced from PubChem (CID 135267730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).