2-(2-fluoroethyl)-5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane

C21H37FO2 — CID 18344139

IUPAC2-(2-fluoroethyl)-5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane
SMILESCCCC1CCC(C2CCC(C3COC(CCF)OC3)CC2)CC1
InChIInChI=1S/C21H37FO2/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-14-23-21(12-13-22)24-15-20/h16-21H,2-15H2,1H3
InChIKeyJQWGVECQFYQFSE-UHFFFAOYSA-N
MW340.52 g/mol
LogP5.75
Rot. Bonds6

About 2-(2-fluoroethyl)-5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane

2-(2-fluoroethyl)-5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane (PubChem CID 18344139) has the molecular formula C21H37FO2 and a molecular weight of 340.52 g/mol. Its IUPAC name is 2-(2-fluoroethyl)-5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane.

Molecular Properties

Compound Name2-(2-fluoroethyl)-5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane
PubChem CID18344139
Molecular FormulaC21H37FO2
Molecular Weight340.52 g/mol
Exact Mass340.28
IUPAC Name2-(2-fluoroethyl)-5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane
SMILESCCCC1CCC(C2CCC(C3COC(CCF)OC3)CC2)CC1
InChIInChI=1S/C21H37FO2/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-14-23-21(12-13-22)24-15-20/h16-21H,2-15H2,1H3
InChIKeyJQWGVECQFYQFSE-UHFFFAOYSA-N
XLogP5.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.52
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-Fluoro-5-propyl-2-(4-propylcyclohexyl)-1,3-dioxane
CID 15405275
2-[2-(4-Tert-butyl-1-fluorocyclohexyl)ethyl]-1,3-dioxane
CID 176437282
2-[2-[(1R)-1-fluoro-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl]ethyl]-1,3-dioxane
CID 176437283
2-(4-Fluorocyclohexyl)-5-pentyl-1,3-dioxane
CID 189247
2,2-Difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]-1,3-dioxane
CID 15389999
5-Fluoro-5-(4-pentylcyclohexyl)-2-(4-propylcyclohexyl)-1,3-dioxane
CID 17781232
2-(2-Fluoroethyl)-5-[4-(4-methylcyclohexyl)cyclohexyl]-1,3-dioxane
CID 18344137
2-(2-Fluoroethyl)-5-(4-methylcyclohexyl)-1,3-dioxane
CID 18344141
2-(2-Fluoroethyl)-5-(4-pentylcyclohexyl)-1,3-dioxane
CID 18344143
2-(2-Fluoroethyl)-5-(4-propylcyclohexyl)-1,3-dioxane
CID 18344144
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

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoroethyl)-5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane?
The IUPAC name of 2-(2-fluoroethyl)-5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane (CID 18344139) is 2-(2-fluoroethyl)-5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane.
What is the SMILES notation for 2-(2-fluoroethyl)-5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane?
The canonical SMILES for 2-(2-fluoroethyl)-5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane is CCCC1CCC(C2CCC(C3COC(CCF)OC3)CC2)CC1.
What is the InChIKey of 2-(2-fluoroethyl)-5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane?
The InChIKey is JQWGVECQFYQFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37FO2/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-14-23-21(12-13-22)24-15-20/h16-21H,2-15H2,1H3.
What are the key properties of 2-(2-fluoroethyl)-5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane?
2-(2-fluoroethyl)-5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane has a molecular weight of 340.52 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoroethyl)-5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane is sourced from PubChem (CID 18344139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).