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

C26H45F3O2 — CID 19026582

IUPAC2-[4-(4-hexylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
SMILESCCCCCCC1CCC(C2CCC(C3OCC(CCCC(F)(F)F)CO3)CC2)CC1
InChIInChI=1S/C26H45F3O2/c1-2-3-4-5-7-20-9-11-22(12-10-20)23-13-15-24(16-14-23)25-30-18-21(19-31-25)8-6-17-26(27,28)29/h20-25H,2-19H2,1H3
InChIKeyFQCRLYTUYOMPTD-UHFFFAOYSA-N
MW446.64 g/mol
LogP8.29
Rot. Bonds10

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

2-[4-(4-hexylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane (PubChem CID 19026582) has the molecular formula C26H45F3O2 and a molecular weight of 446.64 g/mol. Its IUPAC name is 2-[4-(4-hexylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(4-hexylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
PubChem CID19026582
Molecular FormulaC26H45F3O2
Molecular Weight446.64 g/mol
Exact Mass446.34
IUPAC Name2-[4-(4-hexylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
SMILESCCCCCCC1CCC(C2CCC(C3OCC(CCCC(F)(F)F)CO3)CC2)CC1
InChIInChI=1S/C26H45F3O2/c1-2-3-4-5-7-20-9-11-22(12-10-20)23-13-15-24(16-14-23)25-30-18-21(19-31-25)8-6-17-26(27,28)29/h20-25H,2-19H2,1H3
InChIKeyFQCRLYTUYOMPTD-UHFFFAOYSA-N
XLogP8.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.64
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-hexylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The IUPAC name of 2-[4-(4-hexylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane (CID 19026582) is 2-[4-(4-hexylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane.
What is the SMILES notation for 2-[4-(4-hexylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The canonical SMILES for 2-[4-(4-hexylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane is CCCCCCC1CCC(C2CCC(C3OCC(CCCC(F)(F)F)CO3)CC2)CC1.
What is the InChIKey of 2-[4-(4-hexylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The InChIKey is FQCRLYTUYOMPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45F3O2/c1-2-3-4-5-7-20-9-11-22(12-10-20)23-13-15-24(16-14-23)25-30-18-21(19-31-25)8-6-17-26(27,28)29/h20-25H,2-19H2,1H3.
What are the key properties of 2-[4-(4-hexylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
2-[4-(4-hexylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane has a molecular weight of 446.64 g/mol, XLogP of 8.29, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-hexylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane is sourced from PubChem (CID 19026582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).