3-(5-bromo-2,4-difluoroanilino)propanoic acid

C9H8BrF2NO2 — CID 102853464

IUPAC3-(5-bromo-2,4-difluoroanilino)propanoic acid
SMILESO=C(O)CCNc1cc(Br)c(F)cc1F
InChIInChI=1S/C9H8BrF2NO2/c10-5-3-8(7(12)4-6(5)11)13-2-1-9(14)15/h3-4,13H,1-2H2,(H,14,15)
InChIKeyJXIYTDICNCSZOC-UHFFFAOYSA-N
MW280.07 g/mol
LogP2.61
Rot. Bonds4

About 3-(5-bromo-2,4-difluoroanilino)propanoic acid

3-(5-bromo-2,4-difluoroanilino)propanoic acid (PubChem CID 102853464) has the molecular formula C9H8BrF2NO2 and a molecular weight of 280.07 g/mol. Its IUPAC name is 3-(5-bromo-2,4-difluoroanilino)propanoic acid.

Molecular Properties

Compound Name3-(5-bromo-2,4-difluoroanilino)propanoic acid
PubChem CID102853464
Molecular FormulaC9H8BrF2NO2
Molecular Weight280.07 g/mol
Exact Mass278.97
IUPAC Name3-(5-bromo-2,4-difluoroanilino)propanoic acid
SMILESO=C(O)CCNc1cc(Br)c(F)cc1F
InChIInChI=1S/C9H8BrF2NO2/c10-5-3-8(7(12)4-6(5)11)13-2-1-9(14)15/h3-4,13H,1-2H2,(H,14,15)
InChIKeyJXIYTDICNCSZOC-UHFFFAOYSA-N
XLogP2.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.07
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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
4-(5-bromo-4-fluoro-2-methylanilino)butanoic acid
CID 107591963
5-(2,4,5-trifluoroanilino)pentanoic acid
CID 62815917
3-(2-bromo-5-fluoroanilino)propanoic acid
CID 107635600
3-(2-bromo-4-fluoroanilino)propanoic acid
CID 28939323
5-bromo-2,4-difluoro-N-(3-fluoropropyl)aniline
CID 102853522
3-[(4-bromo-2,5-difluorophenyl)carbamoylamino]propanoic acid
CID 107614346
7-(5-bromo-4-fluoro-2-nitroanilino)heptanoic acid
CID 116736576
3-[2-fluoro-4-(fluoromethyl)anilino]propanoic acid
CID 115028968
2-(5-bromo-2,4-difluoroanilino)-2-oxoacetic acid
CID 102854660
3-(4-bromo-2,5-difluoroanilino)-N'-hydroxypropanimidamide
CID 107613140
2-amino-3-(5-bromo-2,4-difluoroanilino)propanamide
CID 103268919

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2,4-difluoroanilino)propanoic acid?
The IUPAC name of 3-(5-bromo-2,4-difluoroanilino)propanoic acid (CID 102853464) is 3-(5-bromo-2,4-difluoroanilino)propanoic acid.
What is the SMILES notation for 3-(5-bromo-2,4-difluoroanilino)propanoic acid?
The canonical SMILES for 3-(5-bromo-2,4-difluoroanilino)propanoic acid is O=C(O)CCNc1cc(Br)c(F)cc1F.
What is the InChIKey of 3-(5-bromo-2,4-difluoroanilino)propanoic acid?
The InChIKey is JXIYTDICNCSZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF2NO2/c10-5-3-8(7(12)4-6(5)11)13-2-1-9(14)15/h3-4,13H,1-2H2,(H,14,15).
What are the key properties of 3-(5-bromo-2,4-difluoroanilino)propanoic acid?
3-(5-bromo-2,4-difluoroanilino)propanoic acid has a molecular weight of 280.07 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2,4-difluoroanilino)propanoic acid is sourced from PubChem (CID 102853464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).