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

C24H41F3O2 — CID 19026549

IUPAC2-[4-(4-butylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
SMILESCCCCC1CCC(C2CCC(C3OCC(CCCC(F)(F)F)CO3)CC2)CC1
InChIInChI=1S/C24H41F3O2/c1-2-3-5-18-7-9-20(10-8-18)21-11-13-22(14-12-21)23-28-16-19(17-29-23)6-4-15-24(25,26)27/h18-23H,2-17H2,1H3
InChIKeyAVSKMQDQBQKZMF-UHFFFAOYSA-N
MW418.58 g/mol
LogP7.51
Rot. Bonds8

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

2-[4-(4-butylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane (PubChem CID 19026549) has the molecular formula C24H41F3O2 and a molecular weight of 418.58 g/mol. Its IUPAC name is 2-[4-(4-butylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(4-butylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
PubChem CID19026549
Molecular FormulaC24H41F3O2
Molecular Weight418.58 g/mol
Exact Mass418.31
IUPAC Name2-[4-(4-butylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
SMILESCCCCC1CCC(C2CCC(C3OCC(CCCC(F)(F)F)CO3)CC2)CC1
InChIInChI=1S/C24H41F3O2/c1-2-3-5-18-7-9-20(10-8-18)21-11-13-22(14-12-21)23-28-16-19(17-29-23)6-4-15-24(25,26)27/h18-23H,2-17H2,1H3
InChIKeyAVSKMQDQBQKZMF-UHFFFAOYSA-N
XLogP7.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-butylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The IUPAC name of 2-[4-(4-butylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane (CID 19026549) is 2-[4-(4-butylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane.
What is the SMILES notation for 2-[4-(4-butylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The canonical SMILES for 2-[4-(4-butylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane is CCCCC1CCC(C2CCC(C3OCC(CCCC(F)(F)F)CO3)CC2)CC1.
What is the InChIKey of 2-[4-(4-butylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The InChIKey is AVSKMQDQBQKZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41F3O2/c1-2-3-5-18-7-9-20(10-8-18)21-11-13-22(14-12-21)23-28-16-19(17-29-23)6-4-15-24(25,26)27/h18-23H,2-17H2,1H3.
What are the key properties of 2-[4-(4-butylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
2-[4-(4-butylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane has a molecular weight of 418.58 g/mol, XLogP of 7.51, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-butylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane is sourced from PubChem (CID 19026549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).