ethyl 2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]acetate

C16H18F3NO3 — CID 118872369

IUPACethyl 2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]acetate
SMILESCCOC(=O)C(=O)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C16H18F3NO3/c1-2-23-15(22)14(21)20-9-7-11(8-10-20)12-5-3-4-6-13(12)16(17,18)19/h3-6,11H,2,7-10H2,1H3
InChIKeyWHFAOTPOXQPSQC-UHFFFAOYSA-N
MW329.32 g/mol
LogP2.97
Rot. Bonds2

About ethyl 2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]acetate

ethyl 2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]acetate (PubChem CID 118872369) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is ethyl 2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]acetate
PubChem CID118872369
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Nameethyl 2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]acetate
SMILESCCOC(=O)C(=O)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C16H18F3NO3/c1-2-23-15(22)14(21)20-9-7-11(8-10-20)12-5-3-4-6-13(12)16(17,18)19/h3-6,11H,2,7-10H2,1H3
InChIKeyWHFAOTPOXQPSQC-UHFFFAOYSA-N
XLogP2.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]acetate 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 ethyl 2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]acetate (CID 118872369) is ethyl 2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]acetate is CCOC(=O)C(=O)N1CCC(c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of ethyl 2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]acetate?
The InChIKey is WHFAOTPOXQPSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO3/c1-2-23-15(22)14(21)20-9-7-11(8-10-20)12-5-3-4-6-13(12)16(17,18)19/h3-6,11H,2,7-10H2,1H3.
What are the key properties of ethyl 2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]acetate?
ethyl 2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]acetate has a molecular weight of 329.32 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]acetate is sourced from PubChem (CID 118872369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).