2-[4-[4-[4-(2,2-difluoroethyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-pentan-2-yl-1,3-dioxane

C29H50F2O2 — CID 162548023

IUPAC2-[4-[4-[4-(2,2-difluoroethyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-pentan-2-yl-1,3-dioxane
SMILESCCCC(C)C1COC(C2CCC(C3CCC(C4CCC(CC(F)F)CC4)CC3)CC2)OC1
InChIInChI=1S/C29H50F2O2/c1-3-4-20(2)27-18-32-29(33-19-27)26-15-13-25(14-16-26)24-11-9-23(10-12-24)22-7-5-21(6-8-22)17-28(30)31/h20-29H,3-19H2,1-2H3
InChIKeyIXRXLRZROSRYIP-UHFFFAOYSA-N
MW468.71 g/mol
LogP8.49
Rot. Bonds8

About 2-[4-[4-[4-(2,2-difluoroethyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-pentan-2-yl-1,3-dioxane

2-[4-[4-[4-(2,2-difluoroethyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-pentan-2-yl-1,3-dioxane (PubChem CID 162548023) has the molecular formula C29H50F2O2 and a molecular weight of 468.71 g/mol. Its IUPAC name is 2-[4-[4-[4-(2,2-difluoroethyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-pentan-2-yl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[4-[4-(2,2-difluoroethyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-pentan-2-yl-1,3-dioxane
PubChem CID162548023
Molecular FormulaC29H50F2O2
Molecular Weight468.71 g/mol
Exact Mass468.38
IUPAC Name2-[4-[4-[4-(2,2-difluoroethyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-pentan-2-yl-1,3-dioxane
SMILESCCCC(C)C1COC(C2CCC(C3CCC(C4CCC(CC(F)F)CC4)CC3)CC2)OC1
InChIInChI=1S/C29H50F2O2/c1-3-4-20(2)27-18-32-29(33-19-27)26-15-13-25(14-16-26)24-11-9-23(10-12-24)22-7-5-21(6-8-22)17-28(30)31/h20-29H,3-19H2,1-2H3
InChIKeyIXRXLRZROSRYIP-UHFFFAOYSA-N
XLogP8.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.71
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[4-[4-[4-(2,2-difluoroethyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-pentan-2-yl-1,3-dioxane with MolForge

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Related Compounds

5-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-2-(4-pentan-2-ylcyclohexyl)-1,3-dioxane
CID 162548072
1-[2-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]-1,3-dioxan-5-yl]butan-1-ol
CID 70949000
1-(2,2-difluoroethyl)-4-(4-propylcyclohexyl)cyclohexane
CID 18659044
1-(bromomethyl)-4-pentan-2-ylcyclohexane
CID 163505099
1-(2,2-difluoroethyl)-4-(4-ethenylcyclohexyl)cyclohexane
CID 139748793
1-(2,2-difluoroethyl)-4-pentan-2-ylpiperidine
CID 167291149
2-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]-5-methyl-1,3-dioxane
CID 18344196
5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-propylcyclohexyl)-1,3-dioxane
CID 20599965
5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]-1,3-dioxane
CID 20599929
2-(4-methylcyclohexyl)-5-[4-(4-methylcyclohexyl)cyclohexyl]-1,3-dioxane
CID 21359943
2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 20599496
4-(2,2-difluoroethyl)cyclohexan-1-amine
CID 84716905

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(2,2-difluoroethyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-pentan-2-yl-1,3-dioxane?
The IUPAC name of 2-[4-[4-[4-(2,2-difluoroethyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-pentan-2-yl-1,3-dioxane (CID 162548023) is 2-[4-[4-[4-(2,2-difluoroethyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-pentan-2-yl-1,3-dioxane.
What is the SMILES notation for 2-[4-[4-[4-(2,2-difluoroethyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-pentan-2-yl-1,3-dioxane?
The canonical SMILES for 2-[4-[4-[4-(2,2-difluoroethyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-pentan-2-yl-1,3-dioxane is CCCC(C)C1COC(C2CCC(C3CCC(C4CCC(CC(F)F)CC4)CC3)CC2)OC1.
What is the InChIKey of 2-[4-[4-[4-(2,2-difluoroethyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-pentan-2-yl-1,3-dioxane?
The InChIKey is IXRXLRZROSRYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50F2O2/c1-3-4-20(2)27-18-32-29(33-19-27)26-15-13-25(14-16-26)24-11-9-23(10-12-24)22-7-5-21(6-8-22)17-28(30)31/h20-29H,3-19H2,1-2H3.
What are the key properties of 2-[4-[4-[4-(2,2-difluoroethyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-pentan-2-yl-1,3-dioxane?
2-[4-[4-[4-(2,2-difluoroethyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-pentan-2-yl-1,3-dioxane has a molecular weight of 468.71 g/mol, XLogP of 8.49, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(2,2-difluoroethyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-pentan-2-yl-1,3-dioxane is sourced from PubChem (CID 162548023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).