ethyl 2-(3-ethoxy-3-oxopropyl)-6-(trifluoromethyl)pyridine-3-carboxylate

C14H16F3NO4 — CID 176860998

IUPACethyl 2-(3-ethoxy-3-oxopropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)CCc1nc(C(F)(F)F)ccc1C(=O)OCC
InChIInChI=1S/C14H16F3NO4/c1-3-21-12(19)8-6-10-9(13(20)22-4-2)5-7-11(18-10)14(15,16)17/h5,7H,3-4,6,8H2,1-2H3
InChIKeyAJEWUYMVQRENJJ-UHFFFAOYSA-N
MW319.28 g/mol
LogP2.77
Rot. Bonds6

About ethyl 2-(3-ethoxy-3-oxopropyl)-6-(trifluoromethyl)pyridine-3-carboxylate

ethyl 2-(3-ethoxy-3-oxopropyl)-6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 176860998) has the molecular formula C14H16F3NO4 and a molecular weight of 319.28 g/mol. Its IUPAC name is ethyl 2-(3-ethoxy-3-oxopropyl)-6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-ethoxy-3-oxopropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID176860998
Molecular FormulaC14H16F3NO4
Molecular Weight319.28 g/mol
Exact Mass319.10
IUPAC Nameethyl 2-(3-ethoxy-3-oxopropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)CCc1nc(C(F)(F)F)ccc1C(=O)OCC
InChIInChI=1S/C14H16F3NO4/c1-3-21-12(19)8-6-10-9(13(20)22-4-2)5-7-11(18-10)14(15,16)17/h5,7H,3-4,6,8H2,1-2H3
InChIKeyAJEWUYMVQRENJJ-UHFFFAOYSA-N
XLogP2.77
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(3-ethoxy-3-oxopropyl)-6-(trifluoromethyl)pyridine-3-carboxylate 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-(3-ethoxy-3-oxopropyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 2-(3-ethoxy-3-oxopropyl)-6-(trifluoromethyl)pyridine-3-carboxylate (CID 176860998) is ethyl 2-(3-ethoxy-3-oxopropyl)-6-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(3-ethoxy-3-oxopropyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(3-ethoxy-3-oxopropyl)-6-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)CCc1nc(C(F)(F)F)ccc1C(=O)OCC.
What is the InChIKey of ethyl 2-(3-ethoxy-3-oxopropyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is AJEWUYMVQRENJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO4/c1-3-21-12(19)8-6-10-9(13(20)22-4-2)5-7-11(18-10)14(15,16)17/h5,7H,3-4,6,8H2,1-2H3.
What are the key properties of ethyl 2-(3-ethoxy-3-oxopropyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 2-(3-ethoxy-3-oxopropyl)-6-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 319.28 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-ethoxy-3-oxopropyl)-6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 176860998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).