2,2,2-trifluoroethyl 2-(2,5-diethylpiperidin-1-yl)-2-oxoacetate

C13H20F3NO3 — CID 169114468

IUPAC2,2,2-trifluoroethyl 2-(2,5-diethylpiperidin-1-yl)-2-oxoacetate
SMILESCCC1CCC(CC)N(C(=O)C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C13H20F3NO3/c1-3-9-5-6-10(4-2)17(7-9)11(18)12(19)20-8-13(14,15)16/h9-10H,3-8H2,1-2H3
InChIKeyHVTHICZDDQUZEY-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.52
Rot. Bonds3

About 2,2,2-trifluoroethyl 2-(2,5-diethylpiperidin-1-yl)-2-oxoacetate

2,2,2-trifluoroethyl 2-(2,5-diethylpiperidin-1-yl)-2-oxoacetate (PubChem CID 169114468) has the molecular formula C13H20F3NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-(2,5-diethylpiperidin-1-yl)-2-oxoacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-(2,5-diethylpiperidin-1-yl)-2-oxoacetate
PubChem CID169114468
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Name2,2,2-trifluoroethyl 2-(2,5-diethylpiperidin-1-yl)-2-oxoacetate
SMILESCCC1CCC(CC)N(C(=O)C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C13H20F3NO3/c1-3-9-5-6-10(4-2)17(7-9)11(18)12(19)20-8-13(14,15)16/h9-10H,3-8H2,1-2H3
InChIKeyHVTHICZDDQUZEY-UHFFFAOYSA-N
XLogP2.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoroethyl 2-(2,5-diethylpiperidin-1-yl)-2-oxoacetate 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 2,2,2-trifluoroethyl 2-(2,5-diethylpiperidin-1-yl)-2-oxoacetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-(2,5-diethylpiperidin-1-yl)-2-oxoacetate (CID 169114468) is 2,2,2-trifluoroethyl 2-(2,5-diethylpiperidin-1-yl)-2-oxoacetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-(2,5-diethylpiperidin-1-yl)-2-oxoacetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-(2,5-diethylpiperidin-1-yl)-2-oxoacetate is CCC1CCC(CC)N(C(=O)C(=O)OCC(F)(F)F)C1.
What is the InChIKey of 2,2,2-trifluoroethyl 2-(2,5-diethylpiperidin-1-yl)-2-oxoacetate?
The InChIKey is HVTHICZDDQUZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO3/c1-3-9-5-6-10(4-2)17(7-9)11(18)12(19)20-8-13(14,15)16/h9-10H,3-8H2,1-2H3.
What are the key properties of 2,2,2-trifluoroethyl 2-(2,5-diethylpiperidin-1-yl)-2-oxoacetate?
2,2,2-trifluoroethyl 2-(2,5-diethylpiperidin-1-yl)-2-oxoacetate has a molecular weight of 295.30 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-(2,5-diethylpiperidin-1-yl)-2-oxoacetate is sourced from PubChem (CID 169114468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).