1,1,1,2,2,3-hexafluoro-3-(2,3,3,4,4,4-hexafluorobutan-2-yloxy)butane

C8H6F12O — CID 21083129

IUPAC1,1,1,2,2,3-hexafluoro-3-(2,3,3,4,4,4-hexafluorobutan-2-yloxy)butane
SMILESCC(F)(OC(C)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H6F12O/c1-3(9,5(11,12)7(15,16)17)21-4(2,10)6(13,14)8(18,19)20/h1-2H3
InChIKeyJABAVWASFJBNEX-UHFFFAOYSA-N
MW346.11 g/mol
LogP4.77
Rot. Bonds4

About 1,1,1,2,2,3-hexafluoro-3-(2,3,3,4,4,4-hexafluorobutan-2-yloxy)butane

1,1,1,2,2,3-hexafluoro-3-(2,3,3,4,4,4-hexafluorobutan-2-yloxy)butane (PubChem CID 21083129) has the molecular formula C8H6F12O and a molecular weight of 346.11 g/mol. Its IUPAC name is 1,1,1,2,2,3-hexafluoro-3-(2,3,3,4,4,4-hexafluorobutan-2-yloxy)butane.

Molecular Properties

Compound Name1,1,1,2,2,3-hexafluoro-3-(2,3,3,4,4,4-hexafluorobutan-2-yloxy)butane
PubChem CID21083129
Molecular FormulaC8H6F12O
Molecular Weight346.11 g/mol
Exact Mass346.02
IUPAC Name1,1,1,2,2,3-hexafluoro-3-(2,3,3,4,4,4-hexafluorobutan-2-yloxy)butane
SMILESCC(F)(OC(C)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H6F12O/c1-3(9,5(11,12)7(15,16)17)21-4(2,10)6(13,14)8(18,19)20/h1-2H3
InChIKeyJABAVWASFJBNEX-UHFFFAOYSA-N
XLogP4.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.11
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1,1,1,2,2,3-hexafluoro-3-(2,3,3,4,4,4-hexafluorobutan-2-yloxy)butane?
The IUPAC name of 1,1,1,2,2,3-hexafluoro-3-(2,3,3,4,4,4-hexafluorobutan-2-yloxy)butane (CID 21083129) is 1,1,1,2,2,3-hexafluoro-3-(2,3,3,4,4,4-hexafluorobutan-2-yloxy)butane.
What is the SMILES notation for 1,1,1,2,2,3-hexafluoro-3-(2,3,3,4,4,4-hexafluorobutan-2-yloxy)butane?
The canonical SMILES for 1,1,1,2,2,3-hexafluoro-3-(2,3,3,4,4,4-hexafluorobutan-2-yloxy)butane is CC(F)(OC(C)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3-hexafluoro-3-(2,3,3,4,4,4-hexafluorobutan-2-yloxy)butane?
The InChIKey is JABAVWASFJBNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F12O/c1-3(9,5(11,12)7(15,16)17)21-4(2,10)6(13,14)8(18,19)20/h1-2H3.
What are the key properties of 1,1,1,2,2,3-hexafluoro-3-(2,3,3,4,4,4-hexafluorobutan-2-yloxy)butane?
1,1,1,2,2,3-hexafluoro-3-(2,3,3,4,4,4-hexafluorobutan-2-yloxy)butane has a molecular weight of 346.11 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3-hexafluoro-3-(2,3,3,4,4,4-hexafluorobutan-2-yloxy)butane is sourced from PubChem (CID 21083129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).