[2-(3-fluoroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

C14H9Cl2FN2O3 — CID 2485042

IUPAC[2-(3-fluoroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1nc(Cl)ccc1Cl)Nc1cccc(F)c1
InChIInChI=1S/C14H9Cl2FN2O3/c15-10-4-5-11(16)19-13(10)14(21)22-7-12(20)18-9-3-1-2-8(17)6-9/h1-6H,7H2,(H,18,20)
InChIKeyKDHGKKUZGBENDG-UHFFFAOYSA-N
MW343.14 g/mol
LogP3.32
Rot. Bonds4

About [2-(3-fluoroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

[2-(3-fluoroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 2485042) has the molecular formula C14H9Cl2FN2O3 and a molecular weight of 343.14 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
PubChem CID2485042
Molecular FormulaC14H9Cl2FN2O3
Molecular Weight343.14 g/mol
Exact Mass342.00
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1nc(Cl)ccc1Cl)Nc1cccc(F)c1
InChIInChI=1S/C14H9Cl2FN2O3/c15-10-4-5-11(16)19-13(10)14(21)22-7-12(20)18-9-3-1-2-8(17)6-9/h1-6H,7H2,(H,18,20)
InChIKeyKDHGKKUZGBENDG-UHFFFAOYSA-N
XLogP3.32
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.14
LogP ≤ 53.32
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-(3-fluoroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (CID 2485042) is [2-(3-fluoroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is O=C(COC(=O)c1nc(Cl)ccc1Cl)Nc1cccc(F)c1.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is KDHGKKUZGBENDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2FN2O3/c15-10-4-5-11(16)19-13(10)14(21)22-7-12(20)18-9-3-1-2-8(17)6-9/h1-6H,7H2,(H,18,20).
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
[2-(3-fluoroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 343.14 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 2485042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).