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

C21H35F3O2 — CID 19026734

IUPAC2-[4-(4-methylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
SMILESCC1CCC(C2CCC(C3OCC(CCCC(F)(F)F)CO3)CC2)CC1
InChIInChI=1S/C21H35F3O2/c1-15-4-6-17(7-5-15)18-8-10-19(11-9-18)20-25-13-16(14-26-20)3-2-12-21(22,23)24/h15-20H,2-14H2,1H3
InChIKeyVXYXMKVIRMWUTH-UHFFFAOYSA-N
MW376.50 g/mol
LogP6.34
Rot. Bonds5

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

2-[4-(4-methylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane (PubChem CID 19026734) has the molecular formula C21H35F3O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-[4-(4-methylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(4-methylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
PubChem CID19026734
Molecular FormulaC21H35F3O2
Molecular Weight376.50 g/mol
Exact Mass376.26
IUPAC Name2-[4-(4-methylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
SMILESCC1CCC(C2CCC(C3OCC(CCCC(F)(F)F)CO3)CC2)CC1
InChIInChI=1S/C21H35F3O2/c1-15-4-6-17(7-5-15)18-8-10-19(11-9-18)20-25-13-16(14-26-20)3-2-12-21(22,23)24/h15-20H,2-14H2,1H3
InChIKeyVXYXMKVIRMWUTH-UHFFFAOYSA-N
XLogP6.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The IUPAC name of 2-[4-(4-methylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane (CID 19026734) is 2-[4-(4-methylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane.
What is the SMILES notation for 2-[4-(4-methylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The canonical SMILES for 2-[4-(4-methylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane is CC1CCC(C2CCC(C3OCC(CCCC(F)(F)F)CO3)CC2)CC1.
What is the InChIKey of 2-[4-(4-methylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The InChIKey is VXYXMKVIRMWUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35F3O2/c1-15-4-6-17(7-5-15)18-8-10-19(11-9-18)20-25-13-16(14-26-20)3-2-12-21(22,23)24/h15-20H,2-14H2,1H3.
What are the key properties of 2-[4-(4-methylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
2-[4-(4-methylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane has a molecular weight of 376.50 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane is sourced from PubChem (CID 19026734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).