ethyl 2-methylidene-3-[(Z)-1,1,1-trifluorobut-2-en-2-yl]iminobutanoate

C11H14F3NO2 — CID 143235793

IUPACethyl 2-methylidene-3-[(Z)-1,1,1-trifluorobut-2-en-2-yl]iminobutanoate
SMILESC=C(C(=O)OCC)/C(C)=N/C(=C\C)C(F)(F)F
InChIInChI=1S/C11H14F3NO2/c1-5-9(11(12,13)14)15-8(4)7(3)10(16)17-6-2/h5H,3,6H2,1-2,4H3/b9-5-,15-8+
InChIKeyRQPSLYLUEIYZIX-NABZBBDKSA-N
MW249.23 g/mol
LogP3.03
Rot. Bonds4

About ethyl 2-methylidene-3-[(Z)-1,1,1-trifluorobut-2-en-2-yl]iminobutanoate

ethyl 2-methylidene-3-[(Z)-1,1,1-trifluorobut-2-en-2-yl]iminobutanoate (PubChem CID 143235793) has the molecular formula C11H14F3NO2 and a molecular weight of 249.23 g/mol. Its IUPAC name is ethyl 2-methylidene-3-[(Z)-1,1,1-trifluorobut-2-en-2-yl]iminobutanoate.

Molecular Properties

Compound Nameethyl 2-methylidene-3-[(Z)-1,1,1-trifluorobut-2-en-2-yl]iminobutanoate
PubChem CID143235793
Molecular FormulaC11H14F3NO2
Molecular Weight249.23 g/mol
Exact Mass249.10
IUPAC Nameethyl 2-methylidene-3-[(Z)-1,1,1-trifluorobut-2-en-2-yl]iminobutanoate
SMILESC=C(C(=O)OCC)/C(C)=N/C(=C\C)C(F)(F)F
InChIInChI=1S/C11H14F3NO2/c1-5-9(11(12,13)14)15-8(4)7(3)10(16)17-6-2/h5H,3,6H2,1-2,4H3/b9-5-,15-8+
InChIKeyRQPSLYLUEIYZIX-NABZBBDKSA-N
XLogP3.03
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-methylidene-3-[(Z)-1,1,1-trifluorobut-2-en-2-yl]iminobutanoate 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 ethyl 2-methylidene-3-[(Z)-1,1,1-trifluorobut-2-en-2-yl]iminobutanoate?
The IUPAC name of ethyl 2-methylidene-3-[(Z)-1,1,1-trifluorobut-2-en-2-yl]iminobutanoate (CID 143235793) is ethyl 2-methylidene-3-[(Z)-1,1,1-trifluorobut-2-en-2-yl]iminobutanoate.
What is the SMILES notation for ethyl 2-methylidene-3-[(Z)-1,1,1-trifluorobut-2-en-2-yl]iminobutanoate?
The canonical SMILES for ethyl 2-methylidene-3-[(Z)-1,1,1-trifluorobut-2-en-2-yl]iminobutanoate is C=C(C(=O)OCC)/C(C)=N/C(=C\C)C(F)(F)F.
What is the InChIKey of ethyl 2-methylidene-3-[(Z)-1,1,1-trifluorobut-2-en-2-yl]iminobutanoate?
The InChIKey is RQPSLYLUEIYZIX-NABZBBDKSA-N. The full InChI is InChI=1S/C11H14F3NO2/c1-5-9(11(12,13)14)15-8(4)7(3)10(16)17-6-2/h5H,3,6H2,1-2,4H3/b9-5-,15-8+.
What are the key properties of ethyl 2-methylidene-3-[(Z)-1,1,1-trifluorobut-2-en-2-yl]iminobutanoate?
ethyl 2-methylidene-3-[(Z)-1,1,1-trifluorobut-2-en-2-yl]iminobutanoate has a molecular weight of 249.23 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylidene-3-[(Z)-1,1,1-trifluorobut-2-en-2-yl]iminobutanoate is sourced from PubChem (CID 143235793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).