[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloropyridine-3-carboxylate

C15H11ClF2N2O4 — CID 2389464

IUPAC[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Cl)Nc1ccccc1OC(F)F
InChIInChI=1S/C15H11ClF2N2O4/c16-13-9(4-3-7-19-13)14(22)23-8-12(21)20-10-5-1-2-6-11(10)24-15(17)18/h1-7,15H,8H2,(H,20,21)
InChIKeyIBBTYNHXUOOOFT-UHFFFAOYSA-N
MW356.71 g/mol
LogP3.13
Rot. Bonds6

About [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloropyridine-3-carboxylate

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloropyridine-3-carboxylate (PubChem CID 2389464) has the molecular formula C15H11ClF2N2O4 and a molecular weight of 356.71 g/mol. Its IUPAC name is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
PubChem CID2389464
Molecular FormulaC15H11ClF2N2O4
Molecular Weight356.71 g/mol
Exact Mass356.04
IUPAC Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Cl)Nc1ccccc1OC(F)F
InChIInChI=1S/C15H11ClF2N2O4/c16-13-9(4-3-7-19-13)14(22)23-8-12(21)20-10-5-1-2-6-11(10)24-15(17)18/h1-7,15H,8H2,(H,20,21)
InChIKeyIBBTYNHXUOOOFT-UHFFFAOYSA-N
XLogP3.13
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.71
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloropyridine-3-carboxylate (CID 2389464) is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloropyridine-3-carboxylate is O=C(COC(=O)c1cccnc1Cl)Nc1ccccc1OC(F)F.
What is the InChIKey of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is IBBTYNHXUOOOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF2N2O4/c16-13-9(4-3-7-19-13)14(22)23-8-12(21)20-10-5-1-2-6-11(10)24-15(17)18/h1-7,15H,8H2,(H,20,21).
What are the key properties of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 356.71 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 2389464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).