2-(4-pentylcyclohexyl)-4-(4,4,4-trifluorobutyl)-1,3-dioxane

C19H33F3O2 — CID 19026560

IUPAC2-(4-pentylcyclohexyl)-4-(4,4,4-trifluorobutyl)-1,3-dioxane
SMILESCCCCCC1CCC(C2OCCC(CCCC(F)(F)F)O2)CC1
InChIInChI=1S/C19H33F3O2/c1-2-3-4-6-15-8-10-16(11-9-15)18-23-14-12-17(24-18)7-5-13-19(20,21)22/h15-18H,2-14H2,1H3
InChIKeyVEQARMPXZVTEBO-UHFFFAOYSA-N
MW350.47 g/mol
LogP6.24
Rot. Bonds8

About 2-(4-pentylcyclohexyl)-4-(4,4,4-trifluorobutyl)-1,3-dioxane

2-(4-pentylcyclohexyl)-4-(4,4,4-trifluorobutyl)-1,3-dioxane (PubChem CID 19026560) has the molecular formula C19H33F3O2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 2-(4-pentylcyclohexyl)-4-(4,4,4-trifluorobutyl)-1,3-dioxane.

Molecular Properties

Compound Name2-(4-pentylcyclohexyl)-4-(4,4,4-trifluorobutyl)-1,3-dioxane
PubChem CID19026560
Molecular FormulaC19H33F3O2
Molecular Weight350.47 g/mol
Exact Mass350.24
IUPAC Name2-(4-pentylcyclohexyl)-4-(4,4,4-trifluorobutyl)-1,3-dioxane
SMILESCCCCCC1CCC(C2OCCC(CCCC(F)(F)F)O2)CC1
InChIInChI=1S/C19H33F3O2/c1-2-3-4-6-15-8-10-16(11-9-15)18-23-14-12-17(24-18)7-5-13-19(20,21)22/h15-18H,2-14H2,1H3
InChIKeyVEQARMPXZVTEBO-UHFFFAOYSA-N
XLogP6.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.47
LogP ≤ 56.24
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
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
2-[4-(2-Fluoroethyl)cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane
CID 18344177
2-[4-(2-Fluoroethyl)cyclohexyl]-5-methyl-1,3-dioxane
CID 18344180
2-[4-(2-Fluoroethyl)cyclohexyl]-5-pentyl-1,3-dioxane
CID 18344184

Frequently Asked Questions

What is the IUPAC name of 2-(4-pentylcyclohexyl)-4-(4,4,4-trifluorobutyl)-1,3-dioxane?
The IUPAC name of 2-(4-pentylcyclohexyl)-4-(4,4,4-trifluorobutyl)-1,3-dioxane (CID 19026560) is 2-(4-pentylcyclohexyl)-4-(4,4,4-trifluorobutyl)-1,3-dioxane.
What is the SMILES notation for 2-(4-pentylcyclohexyl)-4-(4,4,4-trifluorobutyl)-1,3-dioxane?
The canonical SMILES for 2-(4-pentylcyclohexyl)-4-(4,4,4-trifluorobutyl)-1,3-dioxane is CCCCCC1CCC(C2OCCC(CCCC(F)(F)F)O2)CC1.
What is the InChIKey of 2-(4-pentylcyclohexyl)-4-(4,4,4-trifluorobutyl)-1,3-dioxane?
The InChIKey is VEQARMPXZVTEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33F3O2/c1-2-3-4-6-15-8-10-16(11-9-15)18-23-14-12-17(24-18)7-5-13-19(20,21)22/h15-18H,2-14H2,1H3.
What are the key properties of 2-(4-pentylcyclohexyl)-4-(4,4,4-trifluorobutyl)-1,3-dioxane?
2-(4-pentylcyclohexyl)-4-(4,4,4-trifluorobutyl)-1,3-dioxane has a molecular weight of 350.47 g/mol, XLogP of 6.24, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pentylcyclohexyl)-4-(4,4,4-trifluorobutyl)-1,3-dioxane is sourced from PubChem (CID 19026560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).