ethyl 4,4,4-trifluoro-3-(propan-2-ylidenehydrazinylidene)butanoate

C9H13F3N2O2 — CID 72780337

IUPACethyl 4,4,4-trifluoro-3-(propan-2-ylidenehydrazinylidene)butanoate
SMILESCCOC(=O)CC(=NN=C(C)C)C(F)(F)F
InChIInChI=1S/C9H13F3N2O2/c1-4-16-8(15)5-7(9(10,11)12)14-13-6(2)3/h4-5H2,1-3H3
InChIKeyIVEPZBNHHYLSMO-UHFFFAOYSA-N
MW238.21 g/mol
LogP2.34
Rot. Bonds4

About ethyl 4,4,4-trifluoro-3-(propan-2-ylidenehydrazinylidene)butanoate

ethyl 4,4,4-trifluoro-3-(propan-2-ylidenehydrazinylidene)butanoate (PubChem CID 72780337) has the molecular formula C9H13F3N2O2 and a molecular weight of 238.21 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-3-(propan-2-ylidenehydrazinylidene)butanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-3-(propan-2-ylidenehydrazinylidene)butanoate
PubChem CID72780337
Molecular FormulaC9H13F3N2O2
Molecular Weight238.21 g/mol
Exact Mass238.09
IUPAC Nameethyl 4,4,4-trifluoro-3-(propan-2-ylidenehydrazinylidene)butanoate
SMILESCCOC(=O)CC(=NN=C(C)C)C(F)(F)F
InChIInChI=1S/C9H13F3N2O2/c1-4-16-8(15)5-7(9(10,11)12)14-13-6(2)3/h4-5H2,1-3H3
InChIKeyIVEPZBNHHYLSMO-UHFFFAOYSA-N
XLogP2.34
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4,4,4-trifluoro-3-(propan-2-ylidenehydrazinylidene)butanoate 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 4,4,4-trifluoro-3-(propan-2-ylidenehydrazinylidene)butanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-3-(propan-2-ylidenehydrazinylidene)butanoate (CID 72780337) is ethyl 4,4,4-trifluoro-3-(propan-2-ylidenehydrazinylidene)butanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-3-(propan-2-ylidenehydrazinylidene)butanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-3-(propan-2-ylidenehydrazinylidene)butanoate is CCOC(=O)CC(=NN=C(C)C)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-3-(propan-2-ylidenehydrazinylidene)butanoate?
The InChIKey is IVEPZBNHHYLSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O2/c1-4-16-8(15)5-7(9(10,11)12)14-13-6(2)3/h4-5H2,1-3H3.
What are the key properties of ethyl 4,4,4-trifluoro-3-(propan-2-ylidenehydrazinylidene)butanoate?
ethyl 4,4,4-trifluoro-3-(propan-2-ylidenehydrazinylidene)butanoate has a molecular weight of 238.21 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-3-(propan-2-ylidenehydrazinylidene)butanoate is sourced from PubChem (CID 72780337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).