2-bromo-3-fluoro-6-(5-formylfuran-2-yl)-5-methylbenzoic acid

C13H8BrFO4 — CID 169335911

IUPAC2-bromo-3-fluoro-6-(5-formylfuran-2-yl)-5-methylbenzoic acid
SMILESCc1cc(F)c(Br)c(C(=O)O)c1-c1ccc(C=O)o1
InChIInChI=1S/C13H8BrFO4/c1-6-4-8(15)12(14)11(13(17)18)10(6)9-3-2-7(5-16)19-9/h2-5H,1H3,(H,17,18)
InChIKeyPDANZVNCDBQSHC-UHFFFAOYSA-N
MW327.11 g/mol
LogP3.67
Rot. Bonds3

About 2-bromo-3-fluoro-6-(5-formylfuran-2-yl)-5-methylbenzoic acid

2-bromo-3-fluoro-6-(5-formylfuran-2-yl)-5-methylbenzoic acid (PubChem CID 169335911) has the molecular formula C13H8BrFO4 and a molecular weight of 327.11 g/mol. Its IUPAC name is 2-bromo-3-fluoro-6-(5-formylfuran-2-yl)-5-methylbenzoic acid.

Molecular Properties

Compound Name2-bromo-3-fluoro-6-(5-formylfuran-2-yl)-5-methylbenzoic acid
PubChem CID169335911
Molecular FormulaC13H8BrFO4
Molecular Weight327.11 g/mol
Exact Mass325.96
IUPAC Name2-bromo-3-fluoro-6-(5-formylfuran-2-yl)-5-methylbenzoic acid
SMILESCc1cc(F)c(Br)c(C(=O)O)c1-c1ccc(C=O)o1
InChIInChI=1S/C13H8BrFO4/c1-6-4-8(15)12(14)11(13(17)18)10(6)9-3-2-7(5-16)19-9/h2-5H,1H3,(H,17,18)
InChIKeyPDANZVNCDBQSHC-UHFFFAOYSA-N
XLogP3.67
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.11
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,6-difluoro-2-(5-formylfuran-2-yl)benzoic acid
CID 169335611
4-(5-formylfuran-2-yl)-3,5-dimethylbenzamide
CID 169333512
5-(2,6-dibromo-4-methylphenyl)furan-2-carbaldehyde
CID 43155821
5-(2-bromo-3,5-difluorophenyl)furan-2-carbaldehyde
CID 169332004
5-(2-bromo-4-chloro-6-fluorophenyl)furan-2-carbaldehyde
CID 169331721
5-(5-bromo-2-fluoro-3-methylphenyl)furan-2-carbaldehyde
CID 169335342
2,6-dibromo-3,5-difluorobenzoic acid
CID 119014383
5-(2,3-dichloro-6-fluorophenyl)furan-2-carbaldehyde
CID 169335954
5-(2,6-dimethyl-4-nitrophenyl)furan-2-carbaldehyde
CID 169332404
5-(4-bromo-2,6-diiodophenyl)furan-2-carbaldehyde
CID 169333081
5-(2,5-dibromo-4-methylphenyl)furan-2-carbaldehyde
CID 169334657
5-(2-fluoro-5-methylphenyl)furan-2-carbaldehyde
CID 43155826

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-6-(5-formylfuran-2-yl)-5-methylbenzoic acid?
The IUPAC name of 2-bromo-3-fluoro-6-(5-formylfuran-2-yl)-5-methylbenzoic acid (CID 169335911) is 2-bromo-3-fluoro-6-(5-formylfuran-2-yl)-5-methylbenzoic acid.
What is the SMILES notation for 2-bromo-3-fluoro-6-(5-formylfuran-2-yl)-5-methylbenzoic acid?
The canonical SMILES for 2-bromo-3-fluoro-6-(5-formylfuran-2-yl)-5-methylbenzoic acid is Cc1cc(F)c(Br)c(C(=O)O)c1-c1ccc(C=O)o1.
What is the InChIKey of 2-bromo-3-fluoro-6-(5-formylfuran-2-yl)-5-methylbenzoic acid?
The InChIKey is PDANZVNCDBQSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFO4/c1-6-4-8(15)12(14)11(13(17)18)10(6)9-3-2-7(5-16)19-9/h2-5H,1H3,(H,17,18).
What are the key properties of 2-bromo-3-fluoro-6-(5-formylfuran-2-yl)-5-methylbenzoic acid?
2-bromo-3-fluoro-6-(5-formylfuran-2-yl)-5-methylbenzoic acid has a molecular weight of 327.11 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-6-(5-formylfuran-2-yl)-5-methylbenzoic acid is sourced from PubChem (CID 169335911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).