2,2,3,3,4,4,5,5,6-nonafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxane

C9F18O — CID 12596607

IUPAC2,2,3,3,4,4,5,5,6-nonafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)OC(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C9F18O/c10-1(11,5(18,19)8(23,24)25)3(14,15)7(22)4(16,17)2(12,13)6(20,21)9(26,27)28-7
InChIKeySANNKXBEAQBMQE-UHFFFAOYSA-N
MW466.06 g/mol
LogP5.65
Rot. Bonds3

About 2,2,3,3,4,4,5,5,6-nonafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxane

2,2,3,3,4,4,5,5,6-nonafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxane (PubChem CID 12596607) has the molecular formula C9F18O and a molecular weight of 466.06 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6-nonafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxane.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6-nonafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxane
PubChem CID12596607
Molecular FormulaC9F18O
Molecular Weight466.06 g/mol
Exact Mass465.97
IUPAC Name2,2,3,3,4,4,5,5,6-nonafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)OC(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C9F18O/c10-1(11,5(18,19)8(23,24)25)3(14,15)7(22)4(16,17)2(12,13)6(20,21)9(26,27)28-7
InChIKeySANNKXBEAQBMQE-UHFFFAOYSA-N
XLogP5.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.06
LogP ≤ 55.65
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 2,2,3,3,4,4,5,5,6-nonafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxane?
The IUPAC name of 2,2,3,3,4,4,5,5,6-nonafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxane (CID 12596607) is 2,2,3,3,4,4,5,5,6-nonafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxane.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6-nonafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxane?
The canonical SMILES for 2,2,3,3,4,4,5,5,6-nonafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxane is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)OC(F)(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6-nonafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxane?
The InChIKey is SANNKXBEAQBMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9F18O/c10-1(11,5(18,19)8(23,24)25)3(14,15)7(22)4(16,17)2(12,13)6(20,21)9(26,27)28-7.
What are the key properties of 2,2,3,3,4,4,5,5,6-nonafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxane?
2,2,3,3,4,4,5,5,6-nonafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxane has a molecular weight of 466.06 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6-nonafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxane is sourced from PubChem (CID 12596607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).