2-ethoxy-3-(trifluoromethyl)buta-1,3-diene

C7H9F3O — CID 123485915

IUPAC2-ethoxy-3-(trifluoromethyl)buta-1,3-diene
SMILESC=C(OCC)C(=C)C(F)(F)F
InChIInChI=1S/C7H9F3O/c1-4-11-6(3)5(2)7(8,9)10/h2-4H2,1H3
InChIKeyXEWXQUFCPOHJQS-UHFFFAOYSA-N
MW166.14 g/mol
LogP2.66
Rot. Bonds3

About 2-ethoxy-3-(trifluoromethyl)buta-1,3-diene

2-ethoxy-3-(trifluoromethyl)buta-1,3-diene (PubChem CID 123485915) has the molecular formula C7H9F3O and a molecular weight of 166.14 g/mol. Its IUPAC name is 2-ethoxy-3-(trifluoromethyl)buta-1,3-diene.

Molecular Properties

Compound Name2-ethoxy-3-(trifluoromethyl)buta-1,3-diene
PubChem CID123485915
Molecular FormulaC7H9F3O
Molecular Weight166.14 g/mol
Exact Mass166.06
IUPAC Name2-ethoxy-3-(trifluoromethyl)buta-1,3-diene
SMILESC=C(OCC)C(=C)C(F)(F)F
InChIInChI=1S/C7H9F3O/c1-4-11-6(3)5(2)7(8,9)10/h2-4H2,1H3
InChIKeyXEWXQUFCPOHJQS-UHFFFAOYSA-N
XLogP2.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-ethoxy-3-(trifluoromethyl)buta-1,3-diene 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 2-ethoxy-3-(trifluoromethyl)buta-1,3-diene?
The IUPAC name of 2-ethoxy-3-(trifluoromethyl)buta-1,3-diene (CID 123485915) is 2-ethoxy-3-(trifluoromethyl)buta-1,3-diene.
What is the SMILES notation for 2-ethoxy-3-(trifluoromethyl)buta-1,3-diene?
The canonical SMILES for 2-ethoxy-3-(trifluoromethyl)buta-1,3-diene is C=C(OCC)C(=C)C(F)(F)F.
What is the InChIKey of 2-ethoxy-3-(trifluoromethyl)buta-1,3-diene?
The InChIKey is XEWXQUFCPOHJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O/c1-4-11-6(3)5(2)7(8,9)10/h2-4H2,1H3.
What are the key properties of 2-ethoxy-3-(trifluoromethyl)buta-1,3-diene?
2-ethoxy-3-(trifluoromethyl)buta-1,3-diene has a molecular weight of 166.14 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-(trifluoromethyl)buta-1,3-diene is sourced from PubChem (CID 123485915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).