4-(2-ethoxy-3,3,3-trifluoro-2-methylpropyl)-1,1,2-trifluorohepta-1,6-diene

C13H18F6O — CID 89334167

IUPAC4-(2-ethoxy-3,3,3-trifluoro-2-methylpropyl)-1,1,2-trifluorohepta-1,6-diene
SMILESC=CCC(CC(F)=C(F)F)CC(C)(OCC)C(F)(F)F
InChIInChI=1S/C13H18F6O/c1-4-6-9(7-10(14)11(15)16)8-12(3,20-5-2)13(17,18)19/h4,9H,1,5-8H2,2-3H3
InChIKeyPGEPNEYDXHCATJ-UHFFFAOYSA-N
MW304.27 g/mol
LogP5.39
Rot. Bonds8

About 4-(2-ethoxy-3,3,3-trifluoro-2-methylpropyl)-1,1,2-trifluorohepta-1,6-diene

4-(2-ethoxy-3,3,3-trifluoro-2-methylpropyl)-1,1,2-trifluorohepta-1,6-diene (PubChem CID 89334167) has the molecular formula C13H18F6O and a molecular weight of 304.27 g/mol. Its IUPAC name is 4-(2-ethoxy-3,3,3-trifluoro-2-methylpropyl)-1,1,2-trifluorohepta-1,6-diene.

Molecular Properties

Compound Name4-(2-ethoxy-3,3,3-trifluoro-2-methylpropyl)-1,1,2-trifluorohepta-1,6-diene
PubChem CID89334167
Molecular FormulaC13H18F6O
Molecular Weight304.27 g/mol
Exact Mass304.13
IUPAC Name4-(2-ethoxy-3,3,3-trifluoro-2-methylpropyl)-1,1,2-trifluorohepta-1,6-diene
SMILESC=CCC(CC(F)=C(F)F)CC(C)(OCC)C(F)(F)F
InChIInChI=1S/C13H18F6O/c1-4-6-9(7-10(14)11(15)16)8-12(3,20-5-2)13(17,18)19/h4,9H,1,5-8H2,2-3H3
InChIKeyPGEPNEYDXHCATJ-UHFFFAOYSA-N
XLogP5.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.27
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxy-3,3,3-trifluoro-2-methylpropyl)-1,1,2-trifluorohepta-1,6-diene?
The IUPAC name of 4-(2-ethoxy-3,3,3-trifluoro-2-methylpropyl)-1,1,2-trifluorohepta-1,6-diene (CID 89334167) is 4-(2-ethoxy-3,3,3-trifluoro-2-methylpropyl)-1,1,2-trifluorohepta-1,6-diene.
What is the SMILES notation for 4-(2-ethoxy-3,3,3-trifluoro-2-methylpropyl)-1,1,2-trifluorohepta-1,6-diene?
The canonical SMILES for 4-(2-ethoxy-3,3,3-trifluoro-2-methylpropyl)-1,1,2-trifluorohepta-1,6-diene is C=CCC(CC(F)=C(F)F)CC(C)(OCC)C(F)(F)F.
What is the InChIKey of 4-(2-ethoxy-3,3,3-trifluoro-2-methylpropyl)-1,1,2-trifluorohepta-1,6-diene?
The InChIKey is PGEPNEYDXHCATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F6O/c1-4-6-9(7-10(14)11(15)16)8-12(3,20-5-2)13(17,18)19/h4,9H,1,5-8H2,2-3H3.
What are the key properties of 4-(2-ethoxy-3,3,3-trifluoro-2-methylpropyl)-1,1,2-trifluorohepta-1,6-diene?
4-(2-ethoxy-3,3,3-trifluoro-2-methylpropyl)-1,1,2-trifluorohepta-1,6-diene has a molecular weight of 304.27 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxy-3,3,3-trifluoro-2-methylpropyl)-1,1,2-trifluorohepta-1,6-diene is sourced from PubChem (CID 89334167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).