1,1,1,2,2,4-hexafluoro-4-(1,3,3,4,4,4-hexafluorobutoxy)butane

C8H6F12O — CID 87404222

IUPAC1,1,1,2,2,4-hexafluoro-4-(1,3,3,4,4,4-hexafluorobutoxy)butane
SMILESFC(CC(F)(F)C(F)(F)F)OC(F)CC(F)(F)C(F)(F)F
InChIInChI=1S/C8H6F12O/c9-3(1-5(11,12)7(15,16)17)21-4(10)2-6(13,14)8(18,19)20/h3-4H,1-2H2
InChIKeyBLJRLQRHXWDWDC-UHFFFAOYSA-N
MW346.11 g/mol
LogP4.77
Rot. Bonds6

About 1,1,1,2,2,4-hexafluoro-4-(1,3,3,4,4,4-hexafluorobutoxy)butane

1,1,1,2,2,4-hexafluoro-4-(1,3,3,4,4,4-hexafluorobutoxy)butane (PubChem CID 87404222) has the molecular formula C8H6F12O and a molecular weight of 346.11 g/mol. Its IUPAC name is 1,1,1,2,2,4-hexafluoro-4-(1,3,3,4,4,4-hexafluorobutoxy)butane.

Molecular Properties

Compound Name1,1,1,2,2,4-hexafluoro-4-(1,3,3,4,4,4-hexafluorobutoxy)butane
PubChem CID87404222
Molecular FormulaC8H6F12O
Molecular Weight346.11 g/mol
Exact Mass346.02
IUPAC Name1,1,1,2,2,4-hexafluoro-4-(1,3,3,4,4,4-hexafluorobutoxy)butane
SMILESFC(CC(F)(F)C(F)(F)F)OC(F)CC(F)(F)C(F)(F)F
InChIInChI=1S/C8H6F12O/c9-3(1-5(11,12)7(15,16)17)21-4(10)2-6(13,14)8(18,19)20/h3-4H,1-2H2
InChIKeyBLJRLQRHXWDWDC-UHFFFAOYSA-N
XLogP4.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
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 1,1,1,2,2,4-hexafluoro-4-(1,3,3,4,4,4-hexafluorobutoxy)butane?
The IUPAC name of 1,1,1,2,2,4-hexafluoro-4-(1,3,3,4,4,4-hexafluorobutoxy)butane (CID 87404222) is 1,1,1,2,2,4-hexafluoro-4-(1,3,3,4,4,4-hexafluorobutoxy)butane.
What is the SMILES notation for 1,1,1,2,2,4-hexafluoro-4-(1,3,3,4,4,4-hexafluorobutoxy)butane?
The canonical SMILES for 1,1,1,2,2,4-hexafluoro-4-(1,3,3,4,4,4-hexafluorobutoxy)butane is FC(CC(F)(F)C(F)(F)F)OC(F)CC(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,4-hexafluoro-4-(1,3,3,4,4,4-hexafluorobutoxy)butane?
The InChIKey is BLJRLQRHXWDWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F12O/c9-3(1-5(11,12)7(15,16)17)21-4(10)2-6(13,14)8(18,19)20/h3-4H,1-2H2.
What are the key properties of 1,1,1,2,2,4-hexafluoro-4-(1,3,3,4,4,4-hexafluorobutoxy)butane?
1,1,1,2,2,4-hexafluoro-4-(1,3,3,4,4,4-hexafluorobutoxy)butane has a molecular weight of 346.11 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,4-hexafluoro-4-(1,3,3,4,4,4-hexafluorobutoxy)butane is sourced from PubChem (CID 87404222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).