[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate

C15H8Cl4FNO3 — CID 2578802

IUPAC[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate
SMILESO=C(COC(=O)c1c(Cl)ccc(Cl)c1Cl)Nc1ccc(F)cc1Cl
InChIInChI=1S/C15H8Cl4FNO3/c16-8-2-3-9(17)14(19)13(8)15(23)24-6-12(22)21-11-4-1-7(20)5-10(11)18/h1-5H,6H2,(H,21,22)
InChIKeyJBUOPDLZRQBPKR-UHFFFAOYSA-N
MW411.04 g/mol
LogP5.23
Rot. Bonds4

About [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate

[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate (PubChem CID 2578802) has the molecular formula C15H8Cl4FNO3 and a molecular weight of 411.04 g/mol. Its IUPAC name is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate.

Molecular Properties

Compound Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate
PubChem CID2578802
Molecular FormulaC15H8Cl4FNO3
Molecular Weight411.04 g/mol
Exact Mass408.92
IUPAC Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate
SMILESO=C(COC(=O)c1c(Cl)ccc(Cl)c1Cl)Nc1ccc(F)cc1Cl
InChIInChI=1S/C15H8Cl4FNO3/c16-8-2-3-9(17)14(19)13(8)15(23)24-6-12(22)21-11-4-1-7(20)5-10(11)18/h1-5H,6H2,(H,21,22)
InChIKeyJBUOPDLZRQBPKR-UHFFFAOYSA-N
XLogP5.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.04
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515992
4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506531
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536241
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538331
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8604243
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2502457
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] pyrazine-2-carboxylate
CID 2715388
[2-(2-chloro-5-fluoroanilino)-2-oxoethyl] 4-fluorobenzoate
CID 46860441
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate
CID 71823562
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 2400883
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7193460
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2349879

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate?
The IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate (CID 2578802) is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate.
What is the SMILES notation for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate?
The canonical SMILES for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate is O=C(COC(=O)c1c(Cl)ccc(Cl)c1Cl)Nc1ccc(F)cc1Cl.
What is the InChIKey of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate?
The InChIKey is JBUOPDLZRQBPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl4FNO3/c16-8-2-3-9(17)14(19)13(8)15(23)24-6-12(22)21-11-4-1-7(20)5-10(11)18/h1-5H,6H2,(H,21,22).
What are the key properties of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate?
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate has a molecular weight of 411.04 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate is sourced from PubChem (CID 2578802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).