2-(4-heptylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane

C21H37F3O2 — CID 19026603

IUPAC2-(4-heptylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane
SMILESCCCCCCCC1CCC(C2OCC(CCCC(F)(F)F)CO2)CC1
InChIInChI=1S/C21H37F3O2/c1-2-3-4-5-6-8-17-10-12-19(13-11-17)20-25-15-18(16-26-20)9-7-14-21(22,23)24/h17-20H,2-16H2,1H3
InChIKeyDDBMVFXLXPEOTD-UHFFFAOYSA-N
MW378.52 g/mol
LogP6.88
Rot. Bonds10

About 2-(4-heptylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane

2-(4-heptylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane (PubChem CID 19026603) has the molecular formula C21H37F3O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 2-(4-heptylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane.

Molecular Properties

Compound Name2-(4-heptylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane
PubChem CID19026603
Molecular FormulaC21H37F3O2
Molecular Weight378.52 g/mol
Exact Mass378.27
IUPAC Name2-(4-heptylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane
SMILESCCCCCCCC1CCC(C2OCC(CCCC(F)(F)F)CO2)CC1
InChIInChI=1S/C21H37F3O2/c1-2-3-4-5-6-8-17-10-12-19(13-11-17)20-25-15-18(16-26-20)9-7-14-21(22,23)24/h17-20H,2-16H2,1H3
InChIKeyDDBMVFXLXPEOTD-UHFFFAOYSA-N
XLogP6.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 56.88
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-propyl-2-(4-propylcyclohexyl)-1,3-dioxane
CID 15405275
2-[2-(4-Tert-butyl-1-fluorocyclohexyl)ethyl]-1,3-dioxane
CID 176437282
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-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-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

Frequently Asked Questions

What is the IUPAC name of 2-(4-heptylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The IUPAC name of 2-(4-heptylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane (CID 19026603) is 2-(4-heptylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane.
What is the SMILES notation for 2-(4-heptylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The canonical SMILES for 2-(4-heptylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane is CCCCCCCC1CCC(C2OCC(CCCC(F)(F)F)CO2)CC1.
What is the InChIKey of 2-(4-heptylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The InChIKey is DDBMVFXLXPEOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37F3O2/c1-2-3-4-5-6-8-17-10-12-19(13-11-17)20-25-15-18(16-26-20)9-7-14-21(22,23)24/h17-20H,2-16H2,1H3.
What are the key properties of 2-(4-heptylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
2-(4-heptylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane has a molecular weight of 378.52 g/mol, XLogP of 6.88, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-heptylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane is sourced from PubChem (CID 19026603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).