2-(1-pentan-2-ylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane

C19H33F3O2 — CID 54228709

IUPAC2-(1-pentan-2-ylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane
SMILESCCCC(C)C1(C2OCC(CCCC(F)(F)F)CO2)CCCCC1
InChIInChI=1S/C19H33F3O2/c1-3-8-15(2)18(10-5-4-6-11-18)17-23-13-16(14-24-17)9-7-12-19(20,21)22/h15-17H,3-14H2,1-2H3
InChIKeyQHRJQSKFISKPAY-UHFFFAOYSA-N
MW350.47 g/mol
LogP6.09
Rot. Bonds7

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

2-(1-pentan-2-ylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane (PubChem CID 54228709) has the molecular formula C19H33F3O2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 2-(1-pentan-2-ylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane.

Molecular Properties

Compound Name2-(1-pentan-2-ylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane
PubChem CID54228709
Molecular FormulaC19H33F3O2
Molecular Weight350.47 g/mol
Exact Mass350.24
IUPAC Name2-(1-pentan-2-ylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane
SMILESCCCC(C)C1(C2OCC(CCCC(F)(F)F)CO2)CCCCC1
InChIInChI=1S/C19H33F3O2/c1-3-8-15(2)18(10-5-4-6-11-18)17-23-13-16(14-24-17)9-7-12-19(20,21)22/h15-17H,3-14H2,1-2H3
InChIKeyQHRJQSKFISKPAY-UHFFFAOYSA-N
XLogP6.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.47
LogP ≤ 56.09
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-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-(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
2-[4-(2-Fluoroethyl)cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane
CID 18344177
2-[4-(2-Fluoroethyl)cyclohexyl]-5-pentyl-1,3-dioxane
CID 18344184

Frequently Asked Questions

What is the IUPAC name of 2-(1-pentan-2-ylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The IUPAC name of 2-(1-pentan-2-ylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane (CID 54228709) is 2-(1-pentan-2-ylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane.
What is the SMILES notation for 2-(1-pentan-2-ylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The canonical SMILES for 2-(1-pentan-2-ylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane is CCCC(C)C1(C2OCC(CCCC(F)(F)F)CO2)CCCCC1.
What is the InChIKey of 2-(1-pentan-2-ylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The InChIKey is QHRJQSKFISKPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33F3O2/c1-3-8-15(2)18(10-5-4-6-11-18)17-23-13-16(14-24-17)9-7-12-19(20,21)22/h15-17H,3-14H2,1-2H3.
What are the key properties of 2-(1-pentan-2-ylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
2-(1-pentan-2-ylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane has a molecular weight of 350.47 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-pentan-2-ylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane is sourced from PubChem (CID 54228709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).