[2-(2,5-dichloroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate

C15H9BrCl2FNO3 — CID 27981788

IUPAC[2-(2,5-dichloroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
SMILESO=C(COC(=O)c1ccc(Br)cc1F)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C15H9BrCl2FNO3/c16-8-1-3-10(12(19)5-8)15(22)23-7-14(21)20-13-6-9(17)2-4-11(13)18/h1-6H,7H2,(H,20,21)
InChIKeyKFNZACFIUMGQNF-UHFFFAOYSA-N
MW421.05 g/mol
LogP4.69
Rot. Bonds4

About [2-(2,5-dichloroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate

[2-(2,5-dichloroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate (PubChem CID 27981788) has the molecular formula C15H9BrCl2FNO3 and a molecular weight of 421.05 g/mol. Its IUPAC name is [2-(2,5-dichloroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate.

Molecular Properties

Compound Name[2-(2,5-dichloroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
PubChem CID27981788
Molecular FormulaC15H9BrCl2FNO3
Molecular Weight421.05 g/mol
Exact Mass418.91
IUPAC Name[2-(2,5-dichloroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
SMILESO=C(COC(=O)c1ccc(Br)cc1F)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C15H9BrCl2FNO3/c16-8-1-3-10(12(19)5-8)15(22)23-7-14(21)20-13-6-9(17)2-4-11(13)18/h1-6H,7H2,(H,20,21)
InChIKeyKFNZACFIUMGQNF-UHFFFAOYSA-N
XLogP4.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.05
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2,5-difluoroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387880
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864571
[2-(2-fluoroanilino)-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 7762622
[2-(2-bromoanilino)-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8629644
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387809
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 24500971
[2-(2,4-dibromoanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 2432324
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7851974
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 7809812
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2466626
[2-(2-chloroanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619875
[2-(2-ethoxyanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387802

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dichloroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate?
The IUPAC name of [2-(2,5-dichloroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate (CID 27981788) is [2-(2,5-dichloroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate.
What is the SMILES notation for [2-(2,5-dichloroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate?
The canonical SMILES for [2-(2,5-dichloroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate is O=C(COC(=O)c1ccc(Br)cc1F)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of [2-(2,5-dichloroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate?
The InChIKey is KFNZACFIUMGQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrCl2FNO3/c16-8-1-3-10(12(19)5-8)15(22)23-7-14(21)20-13-6-9(17)2-4-11(13)18/h1-6H,7H2,(H,20,21).
What are the key properties of [2-(2,5-dichloroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate?
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate has a molecular weight of 421.05 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dichloroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate is sourced from PubChem (CID 27981788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).