ethyl 2-(2,2-difluoro-2-pyridin-2-ylethoxy)-4-iodopyridine-3-carboxylate

C15H13F2IN2O3 — CID 90167195

IUPACethyl 2-(2,2-difluoro-2-pyridin-2-ylethoxy)-4-iodopyridine-3-carboxylate
SMILESCCOC(=O)c1c(I)ccnc1OCC(F)(F)c1ccccn1
InChIInChI=1S/C15H13F2IN2O3/c1-2-22-14(21)12-10(18)6-8-20-13(12)23-9-15(16,17)11-5-3-4-7-19-11/h3-8H,2,9H2,1H3
InChIKeyYLWIWCZHPSTVLR-UHFFFAOYSA-N
MW434.18 g/mol
LogP3.43
Rot. Bonds6

About ethyl 2-(2,2-difluoro-2-pyridin-2-ylethoxy)-4-iodopyridine-3-carboxylate

ethyl 2-(2,2-difluoro-2-pyridin-2-ylethoxy)-4-iodopyridine-3-carboxylate (PubChem CID 90167195) has the molecular formula C15H13F2IN2O3 and a molecular weight of 434.18 g/mol. Its IUPAC name is ethyl 2-(2,2-difluoro-2-pyridin-2-ylethoxy)-4-iodopyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,2-difluoro-2-pyridin-2-ylethoxy)-4-iodopyridine-3-carboxylate
PubChem CID90167195
Molecular FormulaC15H13F2IN2O3
Molecular Weight434.18 g/mol
Exact Mass433.99
IUPAC Nameethyl 2-(2,2-difluoro-2-pyridin-2-ylethoxy)-4-iodopyridine-3-carboxylate
SMILESCCOC(=O)c1c(I)ccnc1OCC(F)(F)c1ccccn1
InChIInChI=1S/C15H13F2IN2O3/c1-2-22-14(21)12-10(18)6-8-20-13(12)23-9-15(16,17)11-5-3-4-7-19-11/h3-8H,2,9H2,1H3
InChIKeyYLWIWCZHPSTVLR-UHFFFAOYSA-N
XLogP3.43
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.18
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-(2,2-difluoro-2-pyridin-2-ylethoxy)-4-iodopyridine-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

Related Compounds

ethyl 3,3-difluoro-3-pyridin-2-ylpropanoate
CID 83853858
ethyl 2-[1-(2-fluorophenyl)ethoxy]-4-iodopyridine-3-carboxylate
CID 90166868
ethyl 2-(2,2-difluorobutoxy)-4-ethenylpyridine-3-carboxylate;ethyl 2-(2,2-difluorobutoxy)-4-formylpyridine-3-carboxylate
CID 158253204
ethyl 2-ethenyl-4-iodopyridine-3-carboxylate
CID 121321231
triethyl pyridin-2-ylmethanetricarboxylate
CID 102130107
2-(1,1-difluoropropyl)pyridine
CID 59088790
ethyl 2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetate
CID 23000617
ethyl 4-cyano-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 133096689
ethyl pyridine-2-carboxylate
CID 17307
(1-fluoro-1-pyridin-2-ylethyl) carbamate
CID 66697846
diethyl 2-pyridin-2-ylpyridine-3,4-dicarboxylate;ruthenium
CID 174651960
ethyl 2-(methylamino)-2-pyridin-2-ylpropanoate
CID 60788232

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2-difluoro-2-pyridin-2-ylethoxy)-4-iodopyridine-3-carboxylate?
The IUPAC name of ethyl 2-(2,2-difluoro-2-pyridin-2-ylethoxy)-4-iodopyridine-3-carboxylate (CID 90167195) is ethyl 2-(2,2-difluoro-2-pyridin-2-ylethoxy)-4-iodopyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(2,2-difluoro-2-pyridin-2-ylethoxy)-4-iodopyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(2,2-difluoro-2-pyridin-2-ylethoxy)-4-iodopyridine-3-carboxylate is CCOC(=O)c1c(I)ccnc1OCC(F)(F)c1ccccn1.
What is the InChIKey of ethyl 2-(2,2-difluoro-2-pyridin-2-ylethoxy)-4-iodopyridine-3-carboxylate?
The InChIKey is YLWIWCZHPSTVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2IN2O3/c1-2-22-14(21)12-10(18)6-8-20-13(12)23-9-15(16,17)11-5-3-4-7-19-11/h3-8H,2,9H2,1H3.
What are the key properties of ethyl 2-(2,2-difluoro-2-pyridin-2-ylethoxy)-4-iodopyridine-3-carboxylate?
ethyl 2-(2,2-difluoro-2-pyridin-2-ylethoxy)-4-iodopyridine-3-carboxylate has a molecular weight of 434.18 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2-difluoro-2-pyridin-2-ylethoxy)-4-iodopyridine-3-carboxylate is sourced from PubChem (CID 90167195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).