5-[(2-bromoacetyl)amino]-2,4-difluorobenzoic acid

C9H6BrF2NO3 — CID 63679678

IUPAC5-[(2-bromoacetyl)amino]-2,4-difluorobenzoic acid
SMILESO=C(CBr)Nc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C9H6BrF2NO3/c10-3-8(14)13-7-1-4(9(15)16)5(11)2-6(7)12/h1-2H,3H2,(H,13,14)(H,15,16)
InChIKeyOWFXASLFWRLTGK-UHFFFAOYSA-N
MW294.05 g/mol
LogP2.00
Rot. Bonds3

About 5-[(2-bromoacetyl)amino]-2,4-difluorobenzoic acid

5-[(2-bromoacetyl)amino]-2,4-difluorobenzoic acid (PubChem CID 63679678) has the molecular formula C9H6BrF2NO3 and a molecular weight of 294.05 g/mol. Its IUPAC name is 5-[(2-bromoacetyl)amino]-2,4-difluorobenzoic acid.

Molecular Properties

Compound Name5-[(2-bromoacetyl)amino]-2,4-difluorobenzoic acid
PubChem CID63679678
Molecular FormulaC9H6BrF2NO3
Molecular Weight294.05 g/mol
Exact Mass292.95
IUPAC Name5-[(2-bromoacetyl)amino]-2,4-difluorobenzoic acid
SMILESO=C(CBr)Nc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C9H6BrF2NO3/c10-3-8(14)13-7-1-4(9(15)16)5(11)2-6(7)12/h1-2H,3H2,(H,13,14)(H,15,16)
InChIKeyOWFXASLFWRLTGK-UHFFFAOYSA-N
XLogP2.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.05
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(2,4,5-trifluorophenyl)acetamide
CID 63678606
5-(4-aminobutanoylamino)-2,4-difluorobenzoic acid
CID 43696525
5-[[2-(2-aminoethoxy)acetyl]amino]-2,4-difluorobenzoic acid
CID 79472946
5-(4-chlorobutanoylamino)-2,4-difluorobenzoic acid
CID 55203672
5-(6-aminohexanoylamino)-2,4-difluorobenzoic acid
CID 43696510
2-bromo-N-(4-bromo-2,5-difluorophenyl)acetamide
CID 107610790
2-[(2-bromoacetyl)amino]-4-fluorobenzoic acid
CID 18929235
2,4-difluoro-5-(4-methoxybutanoylamino)benzoic acid
CID 112729277
5-[(2,2-difluoroacetyl)amino]-2,4-difluorobenzoic acid
CID 103513190
5-(ethylamino)-2,4-difluorobenzoic acid
CID 43737186
2,4-difluoro-5-[(2-piperidin-3-ylacetyl)amino]benzoic acid
CID 62675414
5-[(2-aminoacetyl)amino]-2,4-difluorobenzamide
CID 43699282

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromoacetyl)amino]-2,4-difluorobenzoic acid?
The IUPAC name of 5-[(2-bromoacetyl)amino]-2,4-difluorobenzoic acid (CID 63679678) is 5-[(2-bromoacetyl)amino]-2,4-difluorobenzoic acid.
What is the SMILES notation for 5-[(2-bromoacetyl)amino]-2,4-difluorobenzoic acid?
The canonical SMILES for 5-[(2-bromoacetyl)amino]-2,4-difluorobenzoic acid is O=C(CBr)Nc1cc(C(=O)O)c(F)cc1F.
What is the InChIKey of 5-[(2-bromoacetyl)amino]-2,4-difluorobenzoic acid?
The InChIKey is OWFXASLFWRLTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF2NO3/c10-3-8(14)13-7-1-4(9(15)16)5(11)2-6(7)12/h1-2H,3H2,(H,13,14)(H,15,16).
What are the key properties of 5-[(2-bromoacetyl)amino]-2,4-difluorobenzoic acid?
5-[(2-bromoacetyl)amino]-2,4-difluorobenzoic acid has a molecular weight of 294.05 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromoacetyl)amino]-2,4-difluorobenzoic acid is sourced from PubChem (CID 63679678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).