5-pentyl-2-(3,4,5-trifluorophenyl)-1,3-dioxane

C15H19F3O2 — CID 15176851

IUPAC5-pentyl-2-(3,4,5-trifluorophenyl)-1,3-dioxane
SMILESCCCCCC1COC(c2cc(F)c(F)c(F)c2)OC1
InChIInChI=1S/C15H19F3O2/c1-2-3-4-5-10-8-19-15(20-9-10)11-6-12(16)14(18)13(17)7-11/h6-7,10,15H,2-5,8-9H2,1H3
InChIKeyDDPLKWURMVSNFY-UHFFFAOYSA-N
MW288.31 g/mol
LogP4.35
Rot. Bonds5

About 5-pentyl-2-(3,4,5-trifluorophenyl)-1,3-dioxane

5-pentyl-2-(3,4,5-trifluorophenyl)-1,3-dioxane (PubChem CID 15176851) has the molecular formula C15H19F3O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is 5-pentyl-2-(3,4,5-trifluorophenyl)-1,3-dioxane.

Molecular Properties

Compound Name5-pentyl-2-(3,4,5-trifluorophenyl)-1,3-dioxane
PubChem CID15176851
Molecular FormulaC15H19F3O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Name5-pentyl-2-(3,4,5-trifluorophenyl)-1,3-dioxane
SMILESCCCCCC1COC(c2cc(F)c(F)c(F)c2)OC1
InChIInChI=1S/C15H19F3O2/c1-2-3-4-5-10-8-19-15(20-9-10)11-6-12(16)14(18)13(17)7-11/h6-7,10,15H,2-5,8-9H2,1H3
InChIKeyDDPLKWURMVSNFY-UHFFFAOYSA-N
XLogP4.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 5-pentyl-2-(3,4,5-trifluorophenyl)-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 5-pentyl-2-(3,4,5-trifluorophenyl)-1,3-dioxane?
The IUPAC name of 5-pentyl-2-(3,4,5-trifluorophenyl)-1,3-dioxane (CID 15176851) is 5-pentyl-2-(3,4,5-trifluorophenyl)-1,3-dioxane.
What is the SMILES notation for 5-pentyl-2-(3,4,5-trifluorophenyl)-1,3-dioxane?
The canonical SMILES for 5-pentyl-2-(3,4,5-trifluorophenyl)-1,3-dioxane is CCCCCC1COC(c2cc(F)c(F)c(F)c2)OC1.
What is the InChIKey of 5-pentyl-2-(3,4,5-trifluorophenyl)-1,3-dioxane?
The InChIKey is DDPLKWURMVSNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3O2/c1-2-3-4-5-10-8-19-15(20-9-10)11-6-12(16)14(18)13(17)7-11/h6-7,10,15H,2-5,8-9H2,1H3.
What are the key properties of 5-pentyl-2-(3,4,5-trifluorophenyl)-1,3-dioxane?
5-pentyl-2-(3,4,5-trifluorophenyl)-1,3-dioxane has a molecular weight of 288.31 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentyl-2-(3,4,5-trifluorophenyl)-1,3-dioxane is sourced from PubChem (CID 15176851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).