2-(5-bromo-2,4-difluoroanilino)-2-oxoacetic acid

C8H4BrF2NO3 — CID 102854660

IUPAC2-(5-bromo-2,4-difluoroanilino)-2-oxoacetic acid
SMILESO=C(O)C(=O)Nc1cc(Br)c(F)cc1F
InChIInChI=1S/C8H4BrF2NO3/c9-3-1-6(5(11)2-4(3)10)12-7(13)8(14)15/h1-2H,(H,12,13)(H,14,15)
InChIKeyXFNWTANJBAFHMW-UHFFFAOYSA-N
MW280.02 g/mol
LogP1.75
Rot. Bonds1

About 2-(5-bromo-2,4-difluoroanilino)-2-oxoacetic acid

2-(5-bromo-2,4-difluoroanilino)-2-oxoacetic acid (PubChem CID 102854660) has the molecular formula C8H4BrF2NO3 and a molecular weight of 280.02 g/mol. Its IUPAC name is 2-(5-bromo-2,4-difluoroanilino)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(5-bromo-2,4-difluoroanilino)-2-oxoacetic acid
PubChem CID102854660
Molecular FormulaC8H4BrF2NO3
Molecular Weight280.02 g/mol
Exact Mass278.93
IUPAC Name2-(5-bromo-2,4-difluoroanilino)-2-oxoacetic acid
SMILESO=C(O)C(=O)Nc1cc(Br)c(F)cc1F
InChIInChI=1S/C8H4BrF2NO3/c9-3-1-6(5(11)2-4(3)10)12-7(13)8(14)15/h1-2H,(H,12,13)(H,14,15)
InChIKeyXFNWTANJBAFHMW-UHFFFAOYSA-N
XLogP1.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.02
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-bromo-2,4-difluorophenyl)carbamoylamino]propanoic acid
CID 102854362
2-[(5-bromo-2,4-difluorophenyl)carbamoyl]benzoic acid
CID 102852549
ethyl N-(5-bromo-2,4-difluorophenyl)carbamate
CID 102855180
4-bromo-N-(5-bromo-2,4-difluorophenyl)benzamide
CID 102848004
2-(5-chloro-2-fluoroanilino)-2-oxoacetic acid
CID 43444985
2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]oxyacetic acid
CID 102854417
5-[(5-bromo-2,4-difluorophenyl)carbamoyl]thiophene-2-carboxylic acid
CID 102854653
2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 102854365
6-[(5-bromo-2,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 102846194
2-[(5-bromo-2,4-difluorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 102852552
(2R)-2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]butanedioic acid
CID 102854450
2-[(5-bromo-2,4-difluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 102854452

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2,4-difluoroanilino)-2-oxoacetic acid?
The IUPAC name of 2-(5-bromo-2,4-difluoroanilino)-2-oxoacetic acid (CID 102854660) is 2-(5-bromo-2,4-difluoroanilino)-2-oxoacetic acid.
What is the SMILES notation for 2-(5-bromo-2,4-difluoroanilino)-2-oxoacetic acid?
The canonical SMILES for 2-(5-bromo-2,4-difluoroanilino)-2-oxoacetic acid is O=C(O)C(=O)Nc1cc(Br)c(F)cc1F.
What is the InChIKey of 2-(5-bromo-2,4-difluoroanilino)-2-oxoacetic acid?
The InChIKey is XFNWTANJBAFHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF2NO3/c9-3-1-6(5(11)2-4(3)10)12-7(13)8(14)15/h1-2H,(H,12,13)(H,14,15).
What are the key properties of 2-(5-bromo-2,4-difluoroanilino)-2-oxoacetic acid?
2-(5-bromo-2,4-difluoroanilino)-2-oxoacetic acid has a molecular weight of 280.02 g/mol, XLogP of 1.75, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2,4-difluoroanilino)-2-oxoacetic acid is sourced from PubChem (CID 102854660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).