2-[1,1,3,3,3-pentafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl]-1,4-dioxane

C10H8F12O3 — CID 162407680

IUPAC2-[1,1,3,3,3-pentafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl]-1,4-dioxane
SMILESFC(F)(F)C(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C1COCCO1
InChIInChI=1S/C10H8F12O3/c11-6(12,4-3-23-1-2-24-4)5(7(13,14)15)25-10(21,22)8(16,17)9(18,19)20/h4-5H,1-3H2
InChIKeyPYPUNJLPZWRFIS-UHFFFAOYSA-N
MW404.15 g/mol
LogP3.78
Rot. Bonds5

About 2-[1,1,3,3,3-pentafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl]-1,4-dioxane

2-[1,1,3,3,3-pentafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl]-1,4-dioxane (PubChem CID 162407680) has the molecular formula C10H8F12O3 and a molecular weight of 404.15 g/mol. Its IUPAC name is 2-[1,1,3,3,3-pentafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl]-1,4-dioxane.

Molecular Properties

Compound Name2-[1,1,3,3,3-pentafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl]-1,4-dioxane
PubChem CID162407680
Molecular FormulaC10H8F12O3
Molecular Weight404.15 g/mol
Exact Mass404.03
IUPAC Name2-[1,1,3,3,3-pentafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl]-1,4-dioxane
SMILESFC(F)(F)C(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C1COCCO1
InChIInChI=1S/C10H8F12O3/c11-6(12,4-3-23-1-2-24-4)5(7(13,14)15)25-10(21,22)8(16,17)9(18,19)20/h4-5H,1-3H2
InChIKeyPYPUNJLPZWRFIS-UHFFFAOYSA-N
XLogP3.78
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.15
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[1,1,3,3,3-pentafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl]-1,4-dioxane?
The IUPAC name of 2-[1,1,3,3,3-pentafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl]-1,4-dioxane (CID 162407680) is 2-[1,1,3,3,3-pentafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl]-1,4-dioxane.
What is the SMILES notation for 2-[1,1,3,3,3-pentafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl]-1,4-dioxane?
The canonical SMILES for 2-[1,1,3,3,3-pentafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl]-1,4-dioxane is FC(F)(F)C(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C1COCCO1.
What is the InChIKey of 2-[1,1,3,3,3-pentafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl]-1,4-dioxane?
The InChIKey is PYPUNJLPZWRFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F12O3/c11-6(12,4-3-23-1-2-24-4)5(7(13,14)15)25-10(21,22)8(16,17)9(18,19)20/h4-5H,1-3H2.
What are the key properties of 2-[1,1,3,3,3-pentafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl]-1,4-dioxane?
2-[1,1,3,3,3-pentafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl]-1,4-dioxane has a molecular weight of 404.15 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1,3,3,3-pentafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl]-1,4-dioxane is sourced from PubChem (CID 162407680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).