[5-[2-(4-ethylcyclohexyl)ethyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate

C16H25F3O4 — CID 20615261

IUPAC[5-[2-(4-ethylcyclohexyl)ethyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate
SMILESCCC1CCC(CCC2COC(OC(=O)C(F)(F)F)OC2)CC1
InChIInChI=1S/C16H25F3O4/c1-2-11-3-5-12(6-4-11)7-8-13-9-21-15(22-10-13)23-14(20)16(17,18)19/h11-13,15H,2-10H2,1H3
InChIKeyNFLAJDBECZCKJO-UHFFFAOYSA-N
MW338.37 g/mol
LogP4.04
Rot. Bonds5

About [5-[2-(4-ethylcyclohexyl)ethyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate

[5-[2-(4-ethylcyclohexyl)ethyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 20615261) has the molecular formula C16H25F3O4 and a molecular weight of 338.37 g/mol. Its IUPAC name is [5-[2-(4-ethylcyclohexyl)ethyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[5-[2-(4-ethylcyclohexyl)ethyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate
PubChem CID20615261
Molecular FormulaC16H25F3O4
Molecular Weight338.37 g/mol
Exact Mass338.17
IUPAC Name[5-[2-(4-ethylcyclohexyl)ethyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate
SMILESCCC1CCC(CCC2COC(OC(=O)C(F)(F)F)OC2)CC1
InChIInChI=1S/C16H25F3O4/c1-2-11-3-5-12(6-4-11)7-8-13-9-21-15(22-10-13)23-14(20)16(17,18)19/h11-13,15H,2-10H2,1H3
InChIKeyNFLAJDBECZCKJO-UHFFFAOYSA-N
XLogP4.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [5-[2-(4-ethylcyclohexyl)ethyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate 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-[2-(4-ethylcyclohexyl)ethyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [5-[2-(4-ethylcyclohexyl)ethyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate (CID 20615261) is [5-[2-(4-ethylcyclohexyl)ethyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [5-[2-(4-ethylcyclohexyl)ethyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [5-[2-(4-ethylcyclohexyl)ethyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate is CCC1CCC(CCC2COC(OC(=O)C(F)(F)F)OC2)CC1.
What is the InChIKey of [5-[2-(4-ethylcyclohexyl)ethyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is NFLAJDBECZCKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3O4/c1-2-11-3-5-12(6-4-11)7-8-13-9-21-15(22-10-13)23-14(20)16(17,18)19/h11-13,15H,2-10H2,1H3.
What are the key properties of [5-[2-(4-ethylcyclohexyl)ethyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate?
[5-[2-(4-ethylcyclohexyl)ethyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 338.37 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(4-ethylcyclohexyl)ethyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 20615261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).