[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate

C16H14ClFN2O3 — CID 2364084

IUPAC[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Cl)NCCc1ccc(F)cc1
InChIInChI=1S/C16H14ClFN2O3/c17-15-13(2-1-8-20-15)16(22)23-10-14(21)19-9-7-11-3-5-12(18)6-4-11/h1-6,8H,7,9-10H2,(H,19,21)
InChIKeyGCHIYGWJFJSDAY-UHFFFAOYSA-N
MW336.75 g/mol
LogP2.39
Rot. Bonds6

About [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate

[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate (PubChem CID 2364084) has the molecular formula C16H14ClFN2O3 and a molecular weight of 336.75 g/mol. Its IUPAC name is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
PubChem CID2364084
Molecular FormulaC16H14ClFN2O3
Molecular Weight336.75 g/mol
Exact Mass336.07
IUPAC Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Cl)NCCc1ccc(F)cc1
InChIInChI=1S/C16H14ClFN2O3/c17-15-13(2-1-8-20-15)16(22)23-10-14(21)19-9-7-11-3-5-12(18)6-4-11/h1-6,8H,7,9-10H2,(H,19,21)
InChIKeyGCHIYGWJFJSDAY-UHFFFAOYSA-N
XLogP2.39
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.75
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate (CID 2364084) is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate is O=C(COC(=O)c1cccnc1Cl)NCCc1ccc(F)cc1.
What is the InChIKey of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is GCHIYGWJFJSDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O3/c17-15-13(2-1-8-20-15)16(22)23-10-14(21)19-9-7-11-3-5-12(18)6-4-11/h1-6,8H,7,9-10H2,(H,19,21).
What are the key properties of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 336.75 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 2364084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).