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

C24H19F13O2 — CID 10312177

IUPAC2,2-diphenyl-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)(c2ccccc2)OC1
InChIInChI=1S/C24H19F13O2/c25-18(26,20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)37)12-11-15-13-38-19(39-14-15,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,15H,11-14H2
InChIKeyOKKIGBVRBIFCPS-UHFFFAOYSA-N
MW586.39 g/mol
LogP8.07
Rot. Bonds9

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

2,2-diphenyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane (PubChem CID 10312177) has the molecular formula C24H19F13O2 and a molecular weight of 586.39 g/mol. Its IUPAC name is 2,2-diphenyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane.

Molecular Properties

Compound Name2,2-diphenyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane
PubChem CID10312177
Molecular FormulaC24H19F13O2
Molecular Weight586.39 g/mol
Exact Mass586.12
IUPAC Name2,2-diphenyl-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)(c2ccccc2)OC1
InChIInChI=1S/C24H19F13O2/c25-18(26,20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)37)12-11-15-13-38-19(39-14-15,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,15H,11-14H2
InChIKeyOKKIGBVRBIFCPS-UHFFFAOYSA-N
XLogP8.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.39
LogP ≤ 58.07
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 2,2-diphenyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane?
The IUPAC name of 2,2-diphenyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane (CID 10312177) is 2,2-diphenyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane.
What is the SMILES notation for 2,2-diphenyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane?
The canonical SMILES for 2,2-diphenyl-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)(c2ccccc2)OC1.
What is the InChIKey of 2,2-diphenyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane?
The InChIKey is OKKIGBVRBIFCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F13O2/c25-18(26,20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)37)12-11-15-13-38-19(39-14-15,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,15H,11-14H2.
What are the key properties of 2,2-diphenyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane?
2,2-diphenyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane has a molecular weight of 586.39 g/mol, XLogP of 8.07, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diphenyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane is sourced from PubChem (CID 10312177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).