4-(2-bromoacetyl)oxy-2,3-difluorobenzoic acid

C9H5BrF2O4 — CID 154609531

IUPAC4-(2-bromoacetyl)oxy-2,3-difluorobenzoic acid
SMILESO=C(CBr)Oc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C9H5BrF2O4/c10-3-6(13)16-5-2-1-4(9(14)15)7(11)8(5)12/h1-2H,3H2,(H,14,15)
InChIKeyKAYDHIVJCDRBEI-UHFFFAOYSA-N
MW295.04 g/mol
LogP1.96
Rot. Bonds3

About 4-(2-bromoacetyl)oxy-2,3-difluorobenzoic acid

4-(2-bromoacetyl)oxy-2,3-difluorobenzoic acid (PubChem CID 154609531) has the molecular formula C9H5BrF2O4 and a molecular weight of 295.04 g/mol. Its IUPAC name is 4-(2-bromoacetyl)oxy-2,3-difluorobenzoic acid.

Molecular Properties

Compound Name4-(2-bromoacetyl)oxy-2,3-difluorobenzoic acid
PubChem CID154609531
Molecular FormulaC9H5BrF2O4
Molecular Weight295.04 g/mol
Exact Mass293.93
IUPAC Name4-(2-bromoacetyl)oxy-2,3-difluorobenzoic acid
SMILESO=C(CBr)Oc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C9H5BrF2O4/c10-3-6(13)16-5-2-1-4(9(14)15)7(11)8(5)12/h1-2H,3H2,(H,14,15)
InChIKeyKAYDHIVJCDRBEI-UHFFFAOYSA-N
XLogP1.96
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.04
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(difluoromethoxy)-2,3-difluorobenzoic acid
CID 46311566
5-(2-bromoacetyl)-2-(2-bromoacetyl)oxybenzoic acid
CID 88727332
(2,3,4-trifluorophenyl) 2-hydroxyacetate
CID 117051260
2-bromo-3-fluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzoic acid
CID 107540785
4-(difluoromethoxy)-2-fluoro-3-methylbenzoic acid
CID 131290840
(2,3-difluoro-4-methylphenyl) 2,3-difluoro-4-methylbenzoate
CID 20705660
(2-acetylphenyl) 2-bromoacetate
CID 58158821
3-(difluoromethoxy)-2,4-difluorobenzoic acid
CID 24721065
2-bromo-3-fluoro-4-prop-2-enoxybenzoic acid
CID 107540612
4-[1-(5-ethoxy-2-pyridinyl)ethoxy]-2,3-difluorobenzoic acid
CID 176879130
(2,3,4-trifluorophenyl) 3-oxobutanoate
CID 150304039
2-(4-ethoxy-2,3-difluorophenyl)-2-oxoacetic acid
CID 117331897

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoacetyl)oxy-2,3-difluorobenzoic acid?
The IUPAC name of 4-(2-bromoacetyl)oxy-2,3-difluorobenzoic acid (CID 154609531) is 4-(2-bromoacetyl)oxy-2,3-difluorobenzoic acid.
What is the SMILES notation for 4-(2-bromoacetyl)oxy-2,3-difluorobenzoic acid?
The canonical SMILES for 4-(2-bromoacetyl)oxy-2,3-difluorobenzoic acid is O=C(CBr)Oc1ccc(C(=O)O)c(F)c1F.
What is the InChIKey of 4-(2-bromoacetyl)oxy-2,3-difluorobenzoic acid?
The InChIKey is KAYDHIVJCDRBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF2O4/c10-3-6(13)16-5-2-1-4(9(14)15)7(11)8(5)12/h1-2H,3H2,(H,14,15).
What are the key properties of 4-(2-bromoacetyl)oxy-2,3-difluorobenzoic acid?
4-(2-bromoacetyl)oxy-2,3-difluorobenzoic acid has a molecular weight of 295.04 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoacetyl)oxy-2,3-difluorobenzoic acid is sourced from PubChem (CID 154609531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).