1-ethoxy-1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propane;1-ethoxy-1,1,2,2,3,3,4,4,4-nonafluorobutane

C12H10F18O2 — CID 118797041

IUPAC1-ethoxy-1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propane;1-ethoxy-1,1,2,2,3,3,4,4,4-nonafluorobutane
SMILESCCOC(F)(F)C(F)(C(F)(F)F)C(F)(F)F.CCOC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/2C6H5F9O/c1-2-16-6(14,15)4(9,10)3(7,8)5(11,12)13;1-2-16-6(14,15)3(7,4(8,9)10)5(11,12)13/h2*2H2,1H3
InChIKeyGBPUJUQSLWLDFG-UHFFFAOYSA-N
MW528.17 g/mol
LogP6.90
Rot. Bonds7

About 1-ethoxy-1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propane;1-ethoxy-1,1,2,2,3,3,4,4,4-nonafluorobutane

1-ethoxy-1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propane;1-ethoxy-1,1,2,2,3,3,4,4,4-nonafluorobutane (PubChem CID 118797041) has the molecular formula C12H10F18O2 and a molecular weight of 528.17 g/mol. Its IUPAC name is 1-ethoxy-1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propane;1-ethoxy-1,1,2,2,3,3,4,4,4-nonafluorobutane.

Molecular Properties

Compound Name1-ethoxy-1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propane;1-ethoxy-1,1,2,2,3,3,4,4,4-nonafluorobutane
PubChem CID118797041
Molecular FormulaC12H10F18O2
Molecular Weight528.17 g/mol
Exact Mass528.04
IUPAC Name1-ethoxy-1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propane;1-ethoxy-1,1,2,2,3,3,4,4,4-nonafluorobutane
SMILESCCOC(F)(F)C(F)(C(F)(F)F)C(F)(F)F.CCOC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/2C6H5F9O/c1-2-16-6(14,15)4(9,10)3(7,8)5(11,12)13;1-2-16-6(14,15)3(7,4(8,9)10)5(11,12)13/h2*2H2,1H3
InChIKeyGBPUJUQSLWLDFG-UHFFFAOYSA-N
XLogP6.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.17
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propane;1-ethoxy-1,1,2,2,3,3,4,4,4-nonafluorobutane?
The IUPAC name of 1-ethoxy-1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propane;1-ethoxy-1,1,2,2,3,3,4,4,4-nonafluorobutane (CID 118797041) is 1-ethoxy-1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propane;1-ethoxy-1,1,2,2,3,3,4,4,4-nonafluorobutane.
What is the SMILES notation for 1-ethoxy-1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propane;1-ethoxy-1,1,2,2,3,3,4,4,4-nonafluorobutane?
The canonical SMILES for 1-ethoxy-1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propane;1-ethoxy-1,1,2,2,3,3,4,4,4-nonafluorobutane is CCOC(F)(F)C(F)(C(F)(F)F)C(F)(F)F.CCOC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-ethoxy-1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propane;1-ethoxy-1,1,2,2,3,3,4,4,4-nonafluorobutane?
The InChIKey is GBPUJUQSLWLDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H5F9O/c1-2-16-6(14,15)4(9,10)3(7,8)5(11,12)13;1-2-16-6(14,15)3(7,4(8,9)10)5(11,12)13/h2*2H2,1H3.
What are the key properties of 1-ethoxy-1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propane;1-ethoxy-1,1,2,2,3,3,4,4,4-nonafluorobutane?
1-ethoxy-1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propane;1-ethoxy-1,1,2,2,3,3,4,4,4-nonafluorobutane has a molecular weight of 528.17 g/mol, XLogP of 6.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propane;1-ethoxy-1,1,2,2,3,3,4,4,4-nonafluorobutane is sourced from PubChem (CID 118797041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).