2,2-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]-1,3-dioxane

C21H36F2O2 — CID 15389999

IUPAC2,2-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]-1,3-dioxane
SMILESCCCCCC1CCC(C2CCC(C3COC(F)(F)OC3)CC2)CC1
InChIInChI=1S/C21H36F2O2/c1-2-3-4-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)20-14-24-21(22,23)25-15-20/h16-20H,2-15H2,1H3
InChIKeyZYBSLYJWJHHAAO-UHFFFAOYSA-N
MW358.51 g/mol
LogP6.39
Rot. Bonds6

About 2,2-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]-1,3-dioxane

2,2-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]-1,3-dioxane (PubChem CID 15389999) has the molecular formula C21H36F2O2 and a molecular weight of 358.51 g/mol. Its IUPAC name is 2,2-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]-1,3-dioxane.

Molecular Properties

Compound Name2,2-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]-1,3-dioxane
PubChem CID15389999
Molecular FormulaC21H36F2O2
Molecular Weight358.51 g/mol
Exact Mass358.27
IUPAC Name2,2-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]-1,3-dioxane
SMILESCCCCCC1CCC(C2CCC(C3COC(F)(F)OC3)CC2)CC1
InChIInChI=1S/C21H36F2O2/c1-2-3-4-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)20-14-24-21(22,23)25-15-20/h16-20H,2-15H2,1H3
InChIKeyZYBSLYJWJHHAAO-UHFFFAOYSA-N
XLogP6.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.51
LogP ≤ 56.39
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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Related Compounds

5-Fluoro-5-(4-pentylcyclohexyl)-2-(4-propylcyclohexyl)-1,3-dioxane
CID 17781232
2,2-Difluoro-4-[2-(4-propylcyclohexyl)ethyl]-1,3-dioxane
CID 17788614
2-(2-Fluoroethyl)-5-[4-(4-methylcyclohexyl)cyclohexyl]-1,3-dioxane
CID 18344137
2-(2-Fluoroethyl)-5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane
CID 18344139
2-(2-Fluoroethyl)-5-(4-pentylcyclohexyl)-1,3-dioxane
CID 18344143
2-[4-(2-Fluoroethyl)cyclohexyl]-5-(4-methylcyclohexyl)-1,3-dioxane
CID 18344175
2-[4-(2-Fluoroethyl)cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane
CID 18344177
2-[4-[4-(2-Fluoroethyl)cyclohexyl]cyclohexyl]-5-methyl-1,3-dioxane
CID 18344196
2-[4-[4-(2-Fluoroethyl)cyclohexyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 18344199
2-[4-(4-Hexoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
CID 19026516
2-[4-(4-Butylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
CID 19026549
2-[4-(4-Hexylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
CID 19026582

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]-1,3-dioxane?
The IUPAC name of 2,2-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]-1,3-dioxane (CID 15389999) is 2,2-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]-1,3-dioxane.
What is the SMILES notation for 2,2-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]-1,3-dioxane?
The canonical SMILES for 2,2-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]-1,3-dioxane is CCCCCC1CCC(C2CCC(C3COC(F)(F)OC3)CC2)CC1.
What is the InChIKey of 2,2-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]-1,3-dioxane?
The InChIKey is ZYBSLYJWJHHAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36F2O2/c1-2-3-4-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)20-14-24-21(22,23)25-15-20/h16-20H,2-15H2,1H3.
What are the key properties of 2,2-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]-1,3-dioxane?
2,2-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]-1,3-dioxane has a molecular weight of 358.51 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]-1,3-dioxane is sourced from PubChem (CID 15389999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).