[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

C15H9Cl3F2N2O4 — CID 2096233

IUPAC[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)Nc1ccccc1OC(F)F
InChIInChI=1S/C15H9Cl3F2N2O4/c16-7-5-21-13(12(18)11(7)17)14(24)25-6-10(23)22-8-3-1-2-4-9(8)26-15(19)20/h1-5,15H,6H2,(H,22,23)
InChIKeyFBYRVZLHRMHLDO-UHFFFAOYSA-N
MW425.60 g/mol
LogP4.44
Rot. Bonds6

About [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 2096233) has the molecular formula C15H9Cl3F2N2O4 and a molecular weight of 425.60 g/mol. Its IUPAC name is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID2096233
Molecular FormulaC15H9Cl3F2N2O4
Molecular Weight425.60 g/mol
Exact Mass423.96
IUPAC Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)Nc1ccccc1OC(F)F
InChIInChI=1S/C15H9Cl3F2N2O4/c16-7-5-21-13(12(18)11(7)17)14(24)25-6-10(23)22-8-3-1-2-4-9(8)26-15(19)20/h1-5,15H,6H2,(H,22,23)
InChIKeyFBYRVZLHRMHLDO-UHFFFAOYSA-N
XLogP4.44
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (CID 2096233) is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is O=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)Nc1ccccc1OC(F)F.
What is the InChIKey of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is FBYRVZLHRMHLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl3F2N2O4/c16-7-5-21-13(12(18)11(7)17)14(24)25-6-10(23)22-8-3-1-2-4-9(8)26-15(19)20/h1-5,15H,6H2,(H,22,23).
What are the key properties of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 425.60 g/mol, XLogP of 4.44, 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] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 2096233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).