[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate

C18H11BrF3NO4 — CID 41460242

IUPAC[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)Nc2c(F)cc(F)cc2Br)oc2ccc(F)cc12
InChIInChI=1S/C18H11BrF3NO4/c1-8-11-4-9(20)2-3-14(11)27-17(8)18(25)26-7-15(24)23-16-12(19)5-10(21)6-13(16)22/h2-6H,7H2,1H3,(H,23,24)
InChIKeyFLGHTEADGQROMS-UHFFFAOYSA-N
MW442.19 g/mol
LogP4.72
Rot. Bonds4

About [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate

[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 41460242) has the molecular formula C18H11BrF3NO4 and a molecular weight of 442.19 g/mol. Its IUPAC name is [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
PubChem CID41460242
Molecular FormulaC18H11BrF3NO4
Molecular Weight442.19 g/mol
Exact Mass440.98
IUPAC Name[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)Nc2c(F)cc(F)cc2Br)oc2ccc(F)cc12
InChIInChI=1S/C18H11BrF3NO4/c1-8-11-4-9(20)2-3-14(11)27-17(8)18(25)26-7-15(24)23-16-12(19)5-10(21)6-13(16)22/h2-6H,7H2,1H3,(H,23,24)
InChIKeyFLGHTEADGQROMS-UHFFFAOYSA-N
XLogP4.72
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.19
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8554370
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 3958589
[2-(4-fluoroanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7270348
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 2595674
[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8640252
[2-(butylcarbamoylamino)-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8950502
[2-(3-fluoroanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2666924
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2382796
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8555876
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 55305040
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292191
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8506388

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate (CID 41460242) is [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCC(=O)Nc2c(F)cc(F)cc2Br)oc2ccc(F)cc12.
What is the InChIKey of [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is FLGHTEADGQROMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrF3NO4/c1-8-11-4-9(20)2-3-14(11)27-17(8)18(25)26-7-15(24)23-16-12(19)5-10(21)6-13(16)22/h2-6H,7H2,1H3,(H,23,24).
What are the key properties of [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 442.19 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 41460242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).