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

C15H9BrF3NO3 — CID 9387880

IUPAC[2-(2,5-difluoroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
SMILESO=C(COC(=O)c1ccc(Br)cc1F)Nc1cc(F)ccc1F
InChIInChI=1S/C15H9BrF3NO3/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)
InChIKeyUSIFGPIMMRQKMF-UHFFFAOYSA-N
MW388.14 g/mol
LogP3.66
Rot. Bonds4

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

[2-(2,5-difluoroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate (PubChem CID 9387880) has the molecular formula C15H9BrF3NO3 and a molecular weight of 388.14 g/mol. Its IUPAC name is [2-(2,5-difluoroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate.

Molecular Properties

Compound Name[2-(2,5-difluoroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
PubChem CID9387880
Molecular FormulaC15H9BrF3NO3
Molecular Weight388.14 g/mol
Exact Mass386.97
IUPAC Name[2-(2,5-difluoroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
SMILESO=C(COC(=O)c1ccc(Br)cc1F)Nc1cc(F)ccc1F
InChIInChI=1S/C15H9BrF3NO3/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)
InChIKeyUSIFGPIMMRQKMF-UHFFFAOYSA-N
XLogP3.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.14
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2,5-difluoroanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149171
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 27981788
[2-(2,5-difluoroanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620176
[2-(2-ethoxyanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387802
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387809
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864571
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-fluorobenzoate
CID 2627910
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-bromo-2-hydroxybenzoate
CID 16525414
[2-(2,5-difluoroanilino)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2503995
[2-(3-methylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387784
[2-(2-fluoroanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 2630367
[2-(cyclopropylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387808

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate?
The IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate (CID 9387880) is [2-(2,5-difluoroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate.
What is the SMILES notation for [2-(2,5-difluoroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate?
The canonical SMILES for [2-(2,5-difluoroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate is O=C(COC(=O)c1ccc(Br)cc1F)Nc1cc(F)ccc1F.
What is the InChIKey of [2-(2,5-difluoroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate?
The InChIKey is USIFGPIMMRQKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF3NO3/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-difluoroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate?
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate has a molecular weight of 388.14 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluoroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate is sourced from PubChem (CID 9387880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).