5-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-2-(4-pentan-2-ylcyclohexyl)-1,3-dioxane

C25H42F2O2 — CID 162548072

IUPAC5-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-2-(4-pentan-2-ylcyclohexyl)-1,3-dioxane
SMILESCCCC(C)C1CCC(C2OCC(C3CCC(CCC=C(F)F)CC3)CO2)CC1
InChIInChI=1S/C25H42F2O2/c1-3-5-18(2)20-12-14-22(15-13-20)25-28-16-23(17-29-25)21-10-8-19(9-11-21)6-4-7-24(26)27/h7,18-23,25H,3-6,8-17H2,1-2H3
InChIKeyAFCHTXBLDMUCHK-UHFFFAOYSA-N
MW412.61 g/mol
LogP7.59
Rot. Bonds8

About 5-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-2-(4-pentan-2-ylcyclohexyl)-1,3-dioxane

5-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-2-(4-pentan-2-ylcyclohexyl)-1,3-dioxane (PubChem CID 162548072) has the molecular formula C25H42F2O2 and a molecular weight of 412.61 g/mol. Its IUPAC name is 5-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-2-(4-pentan-2-ylcyclohexyl)-1,3-dioxane.

Molecular Properties

Compound Name5-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-2-(4-pentan-2-ylcyclohexyl)-1,3-dioxane
PubChem CID162548072
Molecular FormulaC25H42F2O2
Molecular Weight412.61 g/mol
Exact Mass412.32
IUPAC Name5-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-2-(4-pentan-2-ylcyclohexyl)-1,3-dioxane
SMILESCCCC(C)C1CCC(C2OCC(C3CCC(CCC=C(F)F)CC3)CO2)CC1
InChIInChI=1S/C25H42F2O2/c1-3-5-18(2)20-12-14-22(15-13-20)25-28-16-23(17-29-25)21-10-8-19(9-11-21)6-4-7-24(26)27/h7,18-23,25H,3-6,8-17H2,1-2H3
InChIKeyAFCHTXBLDMUCHK-UHFFFAOYSA-N
XLogP7.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-2-(4-pentan-2-ylcyclohexyl)-1,3-dioxane with MolForge

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Related Compounds

2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 20599518
5-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-ethyl-1,3-dioxane
CID 20599988
2-[4-[4-[4-(2,2-difluoroethyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-pentan-2-yl-1,3-dioxane
CID 162548023
5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]-1,3-dioxane
CID 20599929
5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-2-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]-1,3-dioxane
CID 20599897
5-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-2-[(E)-pent-3-enyl]-1,3-dioxane
CID 20600013
1-decyl-4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexane
CID 19842816
5-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane
CID 20600002
1-[2-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]-1,3-dioxan-5-yl]butan-1-ol
CID 70949000
5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-(4-heptoxycyclohexyl)-1,3-dioxane
CID 20599930
2-[4-[4-(4,4-difluorobut-3-enyl)phenyl]cyclohexyl]-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 20599515
2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 20599496

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-2-(4-pentan-2-ylcyclohexyl)-1,3-dioxane?
The IUPAC name of 5-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-2-(4-pentan-2-ylcyclohexyl)-1,3-dioxane (CID 162548072) is 5-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-2-(4-pentan-2-ylcyclohexyl)-1,3-dioxane.
What is the SMILES notation for 5-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-2-(4-pentan-2-ylcyclohexyl)-1,3-dioxane?
The canonical SMILES for 5-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-2-(4-pentan-2-ylcyclohexyl)-1,3-dioxane is CCCC(C)C1CCC(C2OCC(C3CCC(CCC=C(F)F)CC3)CO2)CC1.
What is the InChIKey of 5-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-2-(4-pentan-2-ylcyclohexyl)-1,3-dioxane?
The InChIKey is AFCHTXBLDMUCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42F2O2/c1-3-5-18(2)20-12-14-22(15-13-20)25-28-16-23(17-29-25)21-10-8-19(9-11-21)6-4-7-24(26)27/h7,18-23,25H,3-6,8-17H2,1-2H3.
What are the key properties of 5-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-2-(4-pentan-2-ylcyclohexyl)-1,3-dioxane?
5-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-2-(4-pentan-2-ylcyclohexyl)-1,3-dioxane has a molecular weight of 412.61 g/mol, XLogP of 7.59, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-2-(4-pentan-2-ylcyclohexyl)-1,3-dioxane is sourced from PubChem (CID 162548072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).