4-butoxy-1,1,1,2,4,4-hexafluorobutane

C8H12F6O — CID 91735803

IUPAC4-butoxy-1,1,1,2,4,4-hexafluorobutane
SMILESCCCCOC(F)(F)CC(F)C(F)(F)F
InChIInChI=1S/C8H12F6O/c1-2-3-4-15-7(10,11)5-6(9)8(12,13)14/h6H,2-5H2,1H3
InChIKeyHZZYYFSEHIISBI-UHFFFAOYSA-N
MW238.17 g/mol
LogP3.69
Rot. Bonds6

About 4-butoxy-1,1,1,2,4,4-hexafluorobutane

4-butoxy-1,1,1,2,4,4-hexafluorobutane (PubChem CID 91735803) has the molecular formula C8H12F6O and a molecular weight of 238.17 g/mol. Its IUPAC name is 4-butoxy-1,1,1,2,4,4-hexafluorobutane.

Molecular Properties

Compound Name4-butoxy-1,1,1,2,4,4-hexafluorobutane
PubChem CID91735803
Molecular FormulaC8H12F6O
Molecular Weight238.17 g/mol
Exact Mass238.08
IUPAC Name4-butoxy-1,1,1,2,4,4-hexafluorobutane
SMILESCCCCOC(F)(F)CC(F)C(F)(F)F
InChIInChI=1S/C8H12F6O/c1-2-3-4-15-7(10,11)5-6(9)8(12,13)14/h6H,2-5H2,1H3
InChIKeyHZZYYFSEHIISBI-UHFFFAOYSA-N
XLogP3.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.17
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-1,1,1,2,4,4-hexafluorobutane?
The IUPAC name of 4-butoxy-1,1,1,2,4,4-hexafluorobutane (CID 91735803) is 4-butoxy-1,1,1,2,4,4-hexafluorobutane.
What is the SMILES notation for 4-butoxy-1,1,1,2,4,4-hexafluorobutane?
The canonical SMILES for 4-butoxy-1,1,1,2,4,4-hexafluorobutane is CCCCOC(F)(F)CC(F)C(F)(F)F.
What is the InChIKey of 4-butoxy-1,1,1,2,4,4-hexafluorobutane?
The InChIKey is HZZYYFSEHIISBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F6O/c1-2-3-4-15-7(10,11)5-6(9)8(12,13)14/h6H,2-5H2,1H3.
What are the key properties of 4-butoxy-1,1,1,2,4,4-hexafluorobutane?
4-butoxy-1,1,1,2,4,4-hexafluorobutane has a molecular weight of 238.17 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-1,1,1,2,4,4-hexafluorobutane is sourced from PubChem (CID 91735803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).