2-(4-methylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane

C15H25F3O2 — CID 19026699

IUPAC2-(4-methylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane
SMILESCC1CCC(C2OCC(CCCC(F)(F)F)CO2)CC1
InChIInChI=1S/C15H25F3O2/c1-11-4-6-13(7-5-11)14-19-9-12(10-20-14)3-2-8-15(16,17)18/h11-14H,2-10H2,1H3
InChIKeyABZMYDUSTVTFPE-UHFFFAOYSA-N
MW294.36 g/mol
LogP4.53
Rot. Bonds4

About 2-(4-methylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane

2-(4-methylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane (PubChem CID 19026699) has the molecular formula C15H25F3O2 and a molecular weight of 294.36 g/mol. Its IUPAC name is 2-(4-methylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane.

Molecular Properties

Compound Name2-(4-methylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane
PubChem CID19026699
Molecular FormulaC15H25F3O2
Molecular Weight294.36 g/mol
Exact Mass294.18
IUPAC Name2-(4-methylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane
SMILESCC1CCC(C2OCC(CCCC(F)(F)F)CO2)CC1
InChIInChI=1S/C15H25F3O2/c1-11-4-6-13(7-5-11)14-19-9-12(10-20-14)3-2-8-15(16,17)18/h11-14H,2-10H2,1H3
InChIKeyABZMYDUSTVTFPE-UHFFFAOYSA-N
XLogP4.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The IUPAC name of 2-(4-methylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane (CID 19026699) is 2-(4-methylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane.
What is the SMILES notation for 2-(4-methylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The canonical SMILES for 2-(4-methylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane is CC1CCC(C2OCC(CCCC(F)(F)F)CO2)CC1.
What is the InChIKey of 2-(4-methylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The InChIKey is ABZMYDUSTVTFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3O2/c1-11-4-6-13(7-5-11)14-19-9-12(10-20-14)3-2-8-15(16,17)18/h11-14H,2-10H2,1H3.
What are the key properties of 2-(4-methylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
2-(4-methylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane has a molecular weight of 294.36 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane is sourced from PubChem (CID 19026699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).