2-[(2-bromoacetyl)amino]-4-fluorobenzoic acid

C9H7BrFNO3 — CID 18929235

IUPAC2-[(2-bromoacetyl)amino]-4-fluorobenzoic acid
SMILESO=C(CBr)Nc1cc(F)ccc1C(=O)O
InChIInChI=1S/C9H7BrFNO3/c10-4-8(13)12-7-3-5(11)1-2-6(7)9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)
InChIKeyDHECYYSKDQVGEV-UHFFFAOYSA-N
MW276.06 g/mol
LogP1.86
Rot. Bonds3

About 2-[(2-bromoacetyl)amino]-4-fluorobenzoic acid

2-[(2-bromoacetyl)amino]-4-fluorobenzoic acid (PubChem CID 18929235) has the molecular formula C9H7BrFNO3 and a molecular weight of 276.06 g/mol. Its IUPAC name is 2-[(2-bromoacetyl)amino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(2-bromoacetyl)amino]-4-fluorobenzoic acid
PubChem CID18929235
Molecular FormulaC9H7BrFNO3
Molecular Weight276.06 g/mol
Exact Mass274.96
IUPAC Name2-[(2-bromoacetyl)amino]-4-fluorobenzoic acid
SMILESO=C(CBr)Nc1cc(F)ccc1C(=O)O
InChIInChI=1S/C9H7BrFNO3/c10-4-8(13)12-7-3-5(11)1-2-6(7)9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)
InChIKeyDHECYYSKDQVGEV-UHFFFAOYSA-N
XLogP1.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.06
LogP ≤ 51.86
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-(3-aminopropanoylamino)-4-fluorobenzoic acid
CID 61157930
4-fluoro-2-[[2-(4-hydroxyphenyl)acetyl]amino]benzoic acid
CID 28934222
2-[(2-cyclopropylacetyl)amino]-4-fluorobenzoic acid
CID 43358568
4-fluoro-2-[[2-(2-methoxyethoxy)acetyl]amino]benzoic acid
CID 43358600
4-fluoro-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
CID 61157031
5-[(2-bromoacetyl)amino]-2,4-difluorobenzoic acid
CID 63679678
4-fluoro-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 16789233
4-fluoro-2-[[2-(1H-pyrazol-5-yl)acetyl]amino]benzoic acid
CID 79139491
4-fluoro-2-[(2-piperazin-1-ylacetyl)amino]benzoic acid
CID 61157931
2-[(4-bromobenzoyl)amino]-4-fluorobenzoic acid
CID 24709582
2-(4-ethoxybutanoylamino)-4-fluorobenzoic acid
CID 78980396
2-(carboxymethylamino)-4-fluorobenzoic acid
CID 19907325

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromoacetyl)amino]-4-fluorobenzoic acid?
The IUPAC name of 2-[(2-bromoacetyl)amino]-4-fluorobenzoic acid (CID 18929235) is 2-[(2-bromoacetyl)amino]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[(2-bromoacetyl)amino]-4-fluorobenzoic acid?
The canonical SMILES for 2-[(2-bromoacetyl)amino]-4-fluorobenzoic acid is O=C(CBr)Nc1cc(F)ccc1C(=O)O.
What is the InChIKey of 2-[(2-bromoacetyl)amino]-4-fluorobenzoic acid?
The InChIKey is DHECYYSKDQVGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFNO3/c10-4-8(13)12-7-3-5(11)1-2-6(7)9(14)15/h1-3H,4H2,(H,12,13)(H,14,15).
What are the key properties of 2-[(2-bromoacetyl)amino]-4-fluorobenzoic acid?
2-[(2-bromoacetyl)amino]-4-fluorobenzoic acid has a molecular weight of 276.06 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromoacetyl)amino]-4-fluorobenzoic acid is sourced from PubChem (CID 18929235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).