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

C15H12ClFN2O3 — CID 2099259

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Cl)NCc1ccc(F)cc1
InChIInChI=1S/C15H12ClFN2O3/c16-14-12(2-1-7-18-14)15(21)22-9-13(20)19-8-10-3-5-11(17)6-4-10/h1-7H,8-9H2,(H,19,20)
InChIKeyZBBOZLLAQKWZGI-UHFFFAOYSA-N
MW322.72 g/mol
LogP2.35
Rot. Bonds5

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

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate (PubChem CID 2099259) has the molecular formula C15H12ClFN2O3 and a molecular weight of 322.72 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
PubChem CID2099259
Molecular FormulaC15H12ClFN2O3
Molecular Weight322.72 g/mol
Exact Mass322.05
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Cl)NCc1ccc(F)cc1
InChIInChI=1S/C15H12ClFN2O3/c16-14-12(2-1-7-18-14)15(21)22-9-13(20)19-8-10-3-5-11(17)6-4-10/h1-7H,8-9H2,(H,19,20)
InChIKeyZBBOZLLAQKWZGI-UHFFFAOYSA-N
XLogP2.35
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.72
LogP ≤ 52.35
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-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate (CID 2099259) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate is O=C(COC(=O)c1cccnc1Cl)NCc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is ZBBOZLLAQKWZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2O3/c16-14-12(2-1-7-18-14)15(21)22-9-13(20)19-8-10-3-5-11(17)6-4-10/h1-7H,8-9H2,(H,19,20).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 322.72 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 2099259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).