2,2-diethoxy-1,1,1,3,4,4,4-heptafluorobutane

C8H11F7O2 — CID 18931715

IUPAC2,2-diethoxy-1,1,1,3,4,4,4-heptafluorobutane
SMILESCCOC(OCC)(C(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H11F7O2/c1-3-16-6(17-4-2,8(13,14)15)5(9)7(10,11)12/h5H,3-4H2,1-2H3
InChIKeyDYODACCAQHFGPG-UHFFFAOYSA-N
MW272.16 g/mol
LogP3.22
Rot. Bonds5

About 2,2-diethoxy-1,1,1,3,4,4,4-heptafluorobutane

2,2-diethoxy-1,1,1,3,4,4,4-heptafluorobutane (PubChem CID 18931715) has the molecular formula C8H11F7O2 and a molecular weight of 272.16 g/mol. Its IUPAC name is 2,2-diethoxy-1,1,1,3,4,4,4-heptafluorobutane.

Molecular Properties

Compound Name2,2-diethoxy-1,1,1,3,4,4,4-heptafluorobutane
PubChem CID18931715
Molecular FormulaC8H11F7O2
Molecular Weight272.16 g/mol
Exact Mass272.06
IUPAC Name2,2-diethoxy-1,1,1,3,4,4,4-heptafluorobutane
SMILESCCOC(OCC)(C(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H11F7O2/c1-3-16-6(17-4-2,8(13,14)15)5(9)7(10,11)12/h5H,3-4H2,1-2H3
InChIKeyDYODACCAQHFGPG-UHFFFAOYSA-N
XLogP3.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.16
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxy-1,1,1,3,4,4,4-heptafluorobutane?
The IUPAC name of 2,2-diethoxy-1,1,1,3,4,4,4-heptafluorobutane (CID 18931715) is 2,2-diethoxy-1,1,1,3,4,4,4-heptafluorobutane.
What is the SMILES notation for 2,2-diethoxy-1,1,1,3,4,4,4-heptafluorobutane?
The canonical SMILES for 2,2-diethoxy-1,1,1,3,4,4,4-heptafluorobutane is CCOC(OCC)(C(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2,2-diethoxy-1,1,1,3,4,4,4-heptafluorobutane?
The InChIKey is DYODACCAQHFGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F7O2/c1-3-16-6(17-4-2,8(13,14)15)5(9)7(10,11)12/h5H,3-4H2,1-2H3.
What are the key properties of 2,2-diethoxy-1,1,1,3,4,4,4-heptafluorobutane?
2,2-diethoxy-1,1,1,3,4,4,4-heptafluorobutane has a molecular weight of 272.16 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxy-1,1,1,3,4,4,4-heptafluorobutane is sourced from PubChem (CID 18931715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).