4-bromo-6,7-difluoro-1-benzofuran-3-carboxylic acid

C9H3BrF2O3 — CID 107102379

IUPAC4-bromo-6,7-difluoro-1-benzofuran-3-carboxylic acid
SMILESO=C(O)c1coc2c(F)c(F)cc(Br)c12
InChIInChI=1S/C9H3BrF2O3/c10-4-1-5(11)7(12)8-6(4)3(2-15-8)9(13)14/h1-2H,(H,13,14)
InChIKeyAEVBXQBMWQIDQS-UHFFFAOYSA-N
MW277.02 g/mol
LogP3.17
Rot. Bonds1

About 4-bromo-6,7-difluoro-1-benzofuran-3-carboxylic acid

4-bromo-6,7-difluoro-1-benzofuran-3-carboxylic acid (PubChem CID 107102379) has the molecular formula C9H3BrF2O3 and a molecular weight of 277.02 g/mol. Its IUPAC name is 4-bromo-6,7-difluoro-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name4-bromo-6,7-difluoro-1-benzofuran-3-carboxylic acid
PubChem CID107102379
Molecular FormulaC9H3BrF2O3
Molecular Weight277.02 g/mol
Exact Mass275.92
IUPAC Name4-bromo-6,7-difluoro-1-benzofuran-3-carboxylic acid
SMILESO=C(O)c1coc2c(F)c(F)cc(Br)c12
InChIInChI=1S/C9H3BrF2O3/c10-4-1-5(11)7(12)8-6(4)3(2-15-8)9(13)14/h1-2H,(H,13,14)
InChIKeyAEVBXQBMWQIDQS-UHFFFAOYSA-N
XLogP3.17
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.02
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromo-6,7-difluoro-1-benzofuran-3-yl)acetic acid
CID 107100695
4-bromo-3-cyclopropyl-6,7-difluoro-1-benzofuran-2-carboxylic acid
CID 107100692
2-(4-bromo-6,7-difluoro-1-benzofuran-3-yl)-N-methylethanamine
CID 107102981
2,3,4,5-tetrafluorobenzoic acid;tetrahydrofluoride
CID 175062708
3-bromo-2,4,5-trifluorobenzoic acid
CID 2783246
2-bromo-4-fluoro-5-hydroxybenzoic acid
CID 66545185
4,6-dibromo-5-hydroxy-1-benzofuran-3-carboxylic acid
CID 59260237
(7-bromo-4,5-difluoro-1-benzofuran-3-yl)methanol
CID 90384337
4-bromo-2,3,6-trifluorobenzoic acid
CID 59889044
3,4,5,7,8-pentafluoronaphthalene-2-carboxylic acid
CID 100982612
5-bromo-1-cyclopropyl-7,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 19379734
1-bromo-3,4-difluorobenzo[c]chromen-6-one
CID 141227878

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6,7-difluoro-1-benzofuran-3-carboxylic acid?
The IUPAC name of 4-bromo-6,7-difluoro-1-benzofuran-3-carboxylic acid (CID 107102379) is 4-bromo-6,7-difluoro-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 4-bromo-6,7-difluoro-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 4-bromo-6,7-difluoro-1-benzofuran-3-carboxylic acid is O=C(O)c1coc2c(F)c(F)cc(Br)c12.
What is the InChIKey of 4-bromo-6,7-difluoro-1-benzofuran-3-carboxylic acid?
The InChIKey is AEVBXQBMWQIDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BrF2O3/c10-4-1-5(11)7(12)8-6(4)3(2-15-8)9(13)14/h1-2H,(H,13,14).
What are the key properties of 4-bromo-6,7-difluoro-1-benzofuran-3-carboxylic acid?
4-bromo-6,7-difluoro-1-benzofuran-3-carboxylic acid has a molecular weight of 277.02 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6,7-difluoro-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 107102379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).