2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dioxane

C21H32F2O2 — CID 20599593

IUPAC2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
SMILESC/C=C/C1COC(C2CCC(C3CCC(C=C(F)F)CC3)CC2)OC1
InChIInChI=1S/C21H32F2O2/c1-2-3-16-13-24-21(25-14-16)19-10-8-18(9-11-19)17-6-4-15(5-7-17)12-20(22)23/h2-3,12,15-19,21H,4-11,13-14H2,1H3/b3-2+
InChIKeyNHKHWKBXQJOXGC-NSCUHMNNSA-N
MW354.48 g/mol
LogP5.94
Rot. Bonds4

About 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dioxane

2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dioxane (PubChem CID 20599593) has the molecular formula C21H32F2O2 and a molecular weight of 354.48 g/mol. Its IUPAC name is 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
PubChem CID20599593
Molecular FormulaC21H32F2O2
Molecular Weight354.48 g/mol
Exact Mass354.24
IUPAC Name2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
SMILESC/C=C/C1COC(C2CCC(C3CCC(C=C(F)F)CC3)CC2)OC1
InChIInChI=1S/C21H32F2O2/c1-2-3-16-13-24-21(25-14-16)19-10-8-18(9-11-19)17-6-4-15(5-7-17)12-20(22)23/h2-3,12,15-19,21H,4-11,13-14H2,1H3/b3-2+
InChIKeyNHKHWKBXQJOXGC-NSCUHMNNSA-N
XLogP5.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.48
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dioxane with MolForge

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Related Compounds

2-(2,2-difluoroethenyl)-5-[5-[4-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane
CID 20599448
2-(2,2-Difluoroethenyl)-5-[4-[2-(4-ethenylcyclohexyl)ethyl]cyclohexyl]-1,3-dioxane
CID 20599462
2-(2,2-difluoroethenyl)-5-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]-1,3-dioxane
CID 20599468
2-(3,3-difluoroprop-2-enyl)-5-[5-[4-[(E)-pent-1-enyl]cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane
CID 20599479
2-[4-(2,2-Difluoroethenyl)cyclohexyl]-5-(5-heptyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 20599480
2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane
CID 20599482
2-[2-[4-(2,2-Difluoroethenyl)cyclohexyl]ethyl]-5-(4-propylcyclohexyl)-1,3-dioxane
CID 20599485
2-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
CID 20599486
2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane
CID 20599493
2-[4-[4-(2,2-Difluoroethenyl)cyclohexyl]cyclohexyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 20599494
2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane
CID 20599495
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 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dioxane?
The IUPAC name of 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dioxane (CID 20599593) is 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dioxane.
What is the SMILES notation for 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dioxane?
The canonical SMILES for 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dioxane is C/C=C/C1COC(C2CCC(C3CCC(C=C(F)F)CC3)CC2)OC1.
What is the InChIKey of 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dioxane?
The InChIKey is NHKHWKBXQJOXGC-NSCUHMNNSA-N. The full InChI is InChI=1S/C21H32F2O2/c1-2-3-16-13-24-21(25-14-16)19-10-8-18(9-11-19)17-6-4-15(5-7-17)12-20(22)23/h2-3,12,15-19,21H,4-11,13-14H2,1H3/b3-2+.
What are the key properties of 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dioxane?
2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dioxane has a molecular weight of 354.48 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dioxane is sourced from PubChem (CID 20599593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).