6-tert-butyl-2,2,3,3,5-pentafluoro-5-(2-methylpentan-2-yl)-1,4-dioxane

C14H23F5O2 — CID 155017491

IUPAC6-tert-butyl-2,2,3,3,5-pentafluoro-5-(2-methylpentan-2-yl)-1,4-dioxane
SMILESCCCC(C)(C)C1(F)OC(F)(F)C(F)(F)OC1C(C)(C)C
InChIInChI=1S/C14H23F5O2/c1-7-8-11(5,6)12(15)9(10(2,3)4)20-13(16,17)14(18,19)21-12/h9H,7-8H2,1-6H3
InChIKeyIHLONFMJGLTOAM-UHFFFAOYSA-N
MW318.33 g/mol
LogP5.13
Rot. Bonds3

About 6-tert-butyl-2,2,3,3,5-pentafluoro-5-(2-methylpentan-2-yl)-1,4-dioxane

6-tert-butyl-2,2,3,3,5-pentafluoro-5-(2-methylpentan-2-yl)-1,4-dioxane (PubChem CID 155017491) has the molecular formula C14H23F5O2 and a molecular weight of 318.33 g/mol. Its IUPAC name is 6-tert-butyl-2,2,3,3,5-pentafluoro-5-(2-methylpentan-2-yl)-1,4-dioxane.

Molecular Properties

Compound Name6-tert-butyl-2,2,3,3,5-pentafluoro-5-(2-methylpentan-2-yl)-1,4-dioxane
PubChem CID155017491
Molecular FormulaC14H23F5O2
Molecular Weight318.33 g/mol
Exact Mass318.16
IUPAC Name6-tert-butyl-2,2,3,3,5-pentafluoro-5-(2-methylpentan-2-yl)-1,4-dioxane
SMILESCCCC(C)(C)C1(F)OC(F)(F)C(F)(F)OC1C(C)(C)C
InChIInChI=1S/C14H23F5O2/c1-7-8-11(5,6)12(15)9(10(2,3)4)20-13(16,17)14(18,19)21-12/h9H,7-8H2,1-6H3
InChIKeyIHLONFMJGLTOAM-UHFFFAOYSA-N
XLogP5.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.33
LogP ≤ 55.13
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 6-tert-butyl-2,2,3,3,5-pentafluoro-5-(2-methylpentan-2-yl)-1,4-dioxane?
The IUPAC name of 6-tert-butyl-2,2,3,3,5-pentafluoro-5-(2-methylpentan-2-yl)-1,4-dioxane (CID 155017491) is 6-tert-butyl-2,2,3,3,5-pentafluoro-5-(2-methylpentan-2-yl)-1,4-dioxane.
What is the SMILES notation for 6-tert-butyl-2,2,3,3,5-pentafluoro-5-(2-methylpentan-2-yl)-1,4-dioxane?
The canonical SMILES for 6-tert-butyl-2,2,3,3,5-pentafluoro-5-(2-methylpentan-2-yl)-1,4-dioxane is CCCC(C)(C)C1(F)OC(F)(F)C(F)(F)OC1C(C)(C)C.
What is the InChIKey of 6-tert-butyl-2,2,3,3,5-pentafluoro-5-(2-methylpentan-2-yl)-1,4-dioxane?
The InChIKey is IHLONFMJGLTOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F5O2/c1-7-8-11(5,6)12(15)9(10(2,3)4)20-13(16,17)14(18,19)21-12/h9H,7-8H2,1-6H3.
What are the key properties of 6-tert-butyl-2,2,3,3,5-pentafluoro-5-(2-methylpentan-2-yl)-1,4-dioxane?
6-tert-butyl-2,2,3,3,5-pentafluoro-5-(2-methylpentan-2-yl)-1,4-dioxane has a molecular weight of 318.33 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2,2,3,3,5-pentafluoro-5-(2-methylpentan-2-yl)-1,4-dioxane is sourced from PubChem (CID 155017491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).