5-ethoxy-6,6,6-trifluorohexa-1,4-diene

C8H11F3O — CID 54194461

IUPAC5-ethoxy-6,6,6-trifluorohexa-1,4-diene
SMILESC=CCC=C(OCC)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
LogP3.05
Rot. Bonds4

About 5-ethoxy-6,6,6-trifluorohexa-1,4-diene

5-ethoxy-6,6,6-trifluorohexa-1,4-diene (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 Name5-ethoxy-6,6,6-trifluorohexa-1,4-diene
PubChem CID54194461
Molecular FormulaC8H11F3O
Molecular Weight180.17 g/mol
Exact Mass180.08
IUPAC Name5-ethoxy-6,6,6-trifluorohexa-1,4-diene
SMILESC=CCC=C(OCC)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
XLogP3.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-ethoxy-6,6,6-trifluorohexa-1,4-diene?
The IUPAC name of 5-ethoxy-6,6,6-trifluorohexa-1,4-diene (CID 54194461) is 5-ethoxy-6,6,6-trifluorohexa-1,4-diene.
What is the SMILES notation for 5-ethoxy-6,6,6-trifluorohexa-1,4-diene?
The canonical SMILES for 5-ethoxy-6,6,6-trifluorohexa-1,4-diene is C=CCC=C(OCC)C(F)(F)F.
What is the InChIKey of 5-ethoxy-6,6,6-trifluorohexa-1,4-diene?
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 5-ethoxy-6,6,6-trifluorohexa-1,4-diene?
5-ethoxy-6,6,6-trifluorohexa-1,4-diene has a molecular weight of 180.17 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-6,6,6-trifluorohexa-1,4-diene is sourced from PubChem (CID 54194461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).