2-(4-fluorocyclohexyl)-5-hexyl-1,3-dioxane

C16H29FO2 — CID 70492349

IUPAC2-(4-fluorocyclohexyl)-5-hexyl-1,3-dioxane
SMILESCCCCCCC1COC(C2CCC(F)CC2)OC1
InChIInChI=1S/C16H29FO2/c1-2-3-4-5-6-13-11-18-16(19-12-13)14-7-9-15(17)10-8-14/h13-16H,2-12H2,1H3
InChIKeyIZKMXGUEGBKAFS-UHFFFAOYSA-N
MW272.40 g/mol
LogP4.47
Rot. Bonds6

About 2-(4-fluorocyclohexyl)-5-hexyl-1,3-dioxane

2-(4-fluorocyclohexyl)-5-hexyl-1,3-dioxane (PubChem CID 70492349) has the molecular formula C16H29FO2 and a molecular weight of 272.40 g/mol. Its IUPAC name is 2-(4-fluorocyclohexyl)-5-hexyl-1,3-dioxane.

Molecular Properties

Compound Name2-(4-fluorocyclohexyl)-5-hexyl-1,3-dioxane
PubChem CID70492349
Molecular FormulaC16H29FO2
Molecular Weight272.40 g/mol
Exact Mass272.22
IUPAC Name2-(4-fluorocyclohexyl)-5-hexyl-1,3-dioxane
SMILESCCCCCCC1COC(C2CCC(F)CC2)OC1
InChIInChI=1S/C16H29FO2/c1-2-3-4-5-6-13-11-18-16(19-12-13)14-7-9-15(17)10-8-14/h13-16H,2-12H2,1H3
InChIKeyIZKMXGUEGBKAFS-UHFFFAOYSA-N
XLogP4.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-fluorocyclohexyl)-5-hexyl-1,3-dioxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorocyclohexyl)-5-hexyl-1,3-dioxane?
The IUPAC name of 2-(4-fluorocyclohexyl)-5-hexyl-1,3-dioxane (CID 70492349) is 2-(4-fluorocyclohexyl)-5-hexyl-1,3-dioxane.
What is the SMILES notation for 2-(4-fluorocyclohexyl)-5-hexyl-1,3-dioxane?
The canonical SMILES for 2-(4-fluorocyclohexyl)-5-hexyl-1,3-dioxane is CCCCCCC1COC(C2CCC(F)CC2)OC1.
What is the InChIKey of 2-(4-fluorocyclohexyl)-5-hexyl-1,3-dioxane?
The InChIKey is IZKMXGUEGBKAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29FO2/c1-2-3-4-5-6-13-11-18-16(19-12-13)14-7-9-15(17)10-8-14/h13-16H,2-12H2,1H3.
What are the key properties of 2-(4-fluorocyclohexyl)-5-hexyl-1,3-dioxane?
2-(4-fluorocyclohexyl)-5-hexyl-1,3-dioxane has a molecular weight of 272.40 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorocyclohexyl)-5-hexyl-1,3-dioxane is sourced from PubChem (CID 70492349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).