2-phenyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane

C18H15F13O2 — CID 10311432

IUPAC2-phenyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC1COC(c2ccccc2)OC1
InChIInChI=1S/C18H15F13O2/c19-13(20,7-6-10-8-32-12(33-9-10)11-4-2-1-3-5-11)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h1-5,10,12H,6-9H2
InChIKeyHMWMTDHRPREAKE-UHFFFAOYSA-N
MW510.29 g/mol
LogP6.87
Rot. Bonds8

About 2-phenyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane

2-phenyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane (PubChem CID 10311432) has the molecular formula C18H15F13O2 and a molecular weight of 510.29 g/mol. Its IUPAC name is 2-phenyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane.

Molecular Properties

Compound Name2-phenyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane
PubChem CID10311432
Molecular FormulaC18H15F13O2
Molecular Weight510.29 g/mol
Exact Mass510.09
IUPAC Name2-phenyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC1COC(c2ccccc2)OC1
InChIInChI=1S/C18H15F13O2/c19-13(20,7-6-10-8-32-12(33-9-10)11-4-2-1-3-5-11)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h1-5,10,12H,6-9H2
InChIKeyHMWMTDHRPREAKE-UHFFFAOYSA-N
XLogP6.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.29
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-phenyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane?
The IUPAC name of 2-phenyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane (CID 10311432) is 2-phenyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane.
What is the SMILES notation for 2-phenyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane?
The canonical SMILES for 2-phenyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC1COC(c2ccccc2)OC1.
What is the InChIKey of 2-phenyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane?
The InChIKey is HMWMTDHRPREAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F13O2/c19-13(20,7-6-10-8-32-12(33-9-10)11-4-2-1-3-5-11)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h1-5,10,12H,6-9H2.
What are the key properties of 2-phenyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane?
2-phenyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane has a molecular weight of 510.29 g/mol, XLogP of 6.87, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane is sourced from PubChem (CID 10311432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).