2-ethoxy-1,1,1,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-ene

C7H5F9O — CID 13267236

IUPAC2-ethoxy-1,1,1,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-ene
SMILESCCOC(=C(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H5F9O/c1-2-17-4(7(14,15)16)3(5(8,9)10)6(11,12)13/h2H2,1H3
InChIKeyKZKKVFDPURUAGG-UHFFFAOYSA-N
MW276.10 g/mol
LogP3.96
Rot. Bonds2

About 2-ethoxy-1,1,1,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-ene

2-ethoxy-1,1,1,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-ene (PubChem CID 13267236) has the molecular formula C7H5F9O and a molecular weight of 276.10 g/mol. Its IUPAC name is 2-ethoxy-1,1,1,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-ene.

Molecular Properties

Compound Name2-ethoxy-1,1,1,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-ene
PubChem CID13267236
Molecular FormulaC7H5F9O
Molecular Weight276.10 g/mol
Exact Mass276.02
IUPAC Name2-ethoxy-1,1,1,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-ene
SMILESCCOC(=C(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H5F9O/c1-2-17-4(7(14,15)16)3(5(8,9)10)6(11,12)13/h2H2,1H3
InChIKeyKZKKVFDPURUAGG-UHFFFAOYSA-N
XLogP3.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.10
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1,1,1,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-ene?
The IUPAC name of 2-ethoxy-1,1,1,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-ene (CID 13267236) is 2-ethoxy-1,1,1,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-ene.
What is the SMILES notation for 2-ethoxy-1,1,1,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-ene?
The canonical SMILES for 2-ethoxy-1,1,1,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-ene is CCOC(=C(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-ethoxy-1,1,1,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-ene?
The InChIKey is KZKKVFDPURUAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F9O/c1-2-17-4(7(14,15)16)3(5(8,9)10)6(11,12)13/h2H2,1H3.
What are the key properties of 2-ethoxy-1,1,1,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-ene?
2-ethoxy-1,1,1,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-ene has a molecular weight of 276.10 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1,1,1,4,4,4-hexafluoro-3-(trifluoromethyl)but-2-ene is sourced from PubChem (CID 13267236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).