5-bromo-3-carbonochloridoyl-2-fluorobenzoic acid

C8H3BrClFO3 — CID 144713812

IUPAC5-bromo-3-carbonochloridoyl-2-fluorobenzoic acid
SMILESO=C(O)c1cc(Br)cc(C(=O)Cl)c1F
InChIInChI=1S/C8H3BrClFO3/c9-3-1-4(7(10)12)6(11)5(2-3)8(13)14/h1-2H,(H,13,14)
InChIKeyBBIRKVUJTFOBGM-UHFFFAOYSA-N
MW281.46 g/mol
LogP2.67
Rot. Bonds2

About 5-bromo-3-carbonochloridoyl-2-fluorobenzoic acid

5-bromo-3-carbonochloridoyl-2-fluorobenzoic acid (PubChem CID 144713812) has the molecular formula C8H3BrClFO3 and a molecular weight of 281.46 g/mol. Its IUPAC name is 5-bromo-3-carbonochloridoyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-bromo-3-carbonochloridoyl-2-fluorobenzoic acid
PubChem CID144713812
Molecular FormulaC8H3BrClFO3
Molecular Weight281.46 g/mol
Exact Mass279.89
IUPAC Name5-bromo-3-carbonochloridoyl-2-fluorobenzoic acid
SMILESO=C(O)c1cc(Br)cc(C(=O)Cl)c1F
InChIInChI=1S/C8H3BrClFO3/c9-3-1-4(7(10)12)6(11)5(2-3)8(13)14/h1-2H,(H,13,14)
InChIKeyBBIRKVUJTFOBGM-UHFFFAOYSA-N
XLogP2.67
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.46
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3,5-dibromo-2-methylbenzoyl chloride
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5-bromo-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzoic acid
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5-bromo-4-chloro-2-fluoro-3-methylbenzoic acid
CID 53430759
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-carbonochloridoyl-2-fluorobenzoic acid?
The IUPAC name of 5-bromo-3-carbonochloridoyl-2-fluorobenzoic acid (CID 144713812) is 5-bromo-3-carbonochloridoyl-2-fluorobenzoic acid.
What is the SMILES notation for 5-bromo-3-carbonochloridoyl-2-fluorobenzoic acid?
The canonical SMILES for 5-bromo-3-carbonochloridoyl-2-fluorobenzoic acid is O=C(O)c1cc(Br)cc(C(=O)Cl)c1F.
What is the InChIKey of 5-bromo-3-carbonochloridoyl-2-fluorobenzoic acid?
The InChIKey is BBIRKVUJTFOBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrClFO3/c9-3-1-4(7(10)12)6(11)5(2-3)8(13)14/h1-2H,(H,13,14).
What are the key properties of 5-bromo-3-carbonochloridoyl-2-fluorobenzoic acid?
5-bromo-3-carbonochloridoyl-2-fluorobenzoic acid has a molecular weight of 281.46 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-carbonochloridoyl-2-fluorobenzoic acid is sourced from PubChem (CID 144713812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).