1-Trifluoromethyl-1-ethoxy-1,4-pentadiene

C8H11F3O — CID 54194461

IUPAC5-ethoxy-6,6,6-trifluorohexa-1,4-diene
SMILESCCOC(=CCC=C)C(F)(F)F
InChIInChI=1S/C8H11F3O/c1-3-5-6-7(12-4-2)8(9,10)11/h3,6H,1,4-5H2,2H3
InChIKeyPKUYTXSSSLGVLQ-UHFFFAOYSA-N
MW180.17 g/mol
LogP3.00
Rot. Bonds4

About 1-Trifluoromethyl-1-ethoxy-1,4-pentadiene

1-Trifluoromethyl-1-ethoxy-1,4-pentadiene (PubChem CID 54194461) has the molecular formula C8H11F3O and a molecular weight of 180.17 g/mol. Its IUPAC name is 5-ethoxy-6,6,6-trifluorohexa-1,4-diene.

Molecular Properties

Compound Name1-Trifluoromethyl-1-ethoxy-1,4-pentadiene
PubChem CID54194461
Molecular FormulaC8H11F3O
Molecular Weight180.17 g/mol
Exact Mass180.08
IUPAC Name5-ethoxy-6,6,6-trifluorohexa-1,4-diene
SMILESCCOC(=CCC=C)C(F)(F)F
InChIInChI=1S/C8H11F3O/c1-3-5-6-7(12-4-2)8(9,10)11/h3,6H,1,4-5H2,2H3
InChIKeyPKUYTXSSSLGVLQ-UHFFFAOYSA-N
XLogP3.00
TPSA9.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity170

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-Trifluoromethyl-1-ethoxy-1,4-pentadiene?
The IUPAC name of 1-Trifluoromethyl-1-ethoxy-1,4-pentadiene (CID 54194461) is 5-ethoxy-6,6,6-trifluorohexa-1,4-diene.
What is the SMILES notation for 1-Trifluoromethyl-1-ethoxy-1,4-pentadiene?
The canonical SMILES for 1-Trifluoromethyl-1-ethoxy-1,4-pentadiene is CCOC(=CCC=C)C(F)(F)F.
What is the InChIKey of 1-Trifluoromethyl-1-ethoxy-1,4-pentadiene?
The InChIKey is PKUYTXSSSLGVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O/c1-3-5-6-7(12-4-2)8(9,10)11/h3,6H,1,4-5H2,2H3.
What are the key properties of 1-Trifluoromethyl-1-ethoxy-1,4-pentadiene?
1-Trifluoromethyl-1-ethoxy-1,4-pentadiene has a molecular weight of 180.17 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Trifluoromethyl-1-ethoxy-1,4-pentadiene is sourced from PubChem (CID 54194461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).