3,6-difluoro-2-(5-formylfuran-2-yl)benzoic acid

C12H6F2O4 — CID 169335611

IUPAC3,6-difluoro-2-(5-formylfuran-2-yl)benzoic acid
SMILESO=Cc1ccc(-c2c(F)ccc(F)c2C(=O)O)o1
InChIInChI=1S/C12H6F2O4/c13-7-2-3-8(14)11(12(16)17)10(7)9-4-1-6(5-15)18-9/h1-5H,(H,16,17)
InChIKeyGYPWOXZTUPETHP-UHFFFAOYSA-N
MW252.17 g/mol
LogP2.74
Rot. Bonds3

About 3,6-difluoro-2-(5-formylfuran-2-yl)benzoic acid

3,6-difluoro-2-(5-formylfuran-2-yl)benzoic acid (PubChem CID 169335611) has the molecular formula C12H6F2O4 and a molecular weight of 252.17 g/mol. Its IUPAC name is 3,6-difluoro-2-(5-formylfuran-2-yl)benzoic acid.

Molecular Properties

Compound Name3,6-difluoro-2-(5-formylfuran-2-yl)benzoic acid
PubChem CID169335611
Molecular FormulaC12H6F2O4
Molecular Weight252.17 g/mol
Exact Mass252.02
IUPAC Name3,6-difluoro-2-(5-formylfuran-2-yl)benzoic acid
SMILESO=Cc1ccc(-c2c(F)ccc(F)c2C(=O)O)o1
InChIInChI=1S/C12H6F2O4/c13-7-2-3-8(14)11(12(16)17)10(7)9-4-1-6(5-15)18-9/h1-5H,(H,16,17)
InChIKeyGYPWOXZTUPETHP-UHFFFAOYSA-N
XLogP2.74
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.17
LogP ≤ 52.74
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

2-bromo-3-fluoro-6-(5-formylfuran-2-yl)-5-methylbenzoic acid
CID 169335911
5-(2,3-dichloro-6-fluorophenyl)furan-2-carbaldehyde
CID 169335954
5-(2-bromo-4-chloro-6-fluorophenyl)furan-2-carbaldehyde
CID 169331721
5-(2-fluoro-5-methylphenyl)furan-2-carbaldehyde
CID 43155826
4-(5-formylfuran-2-yl)-3,5-dimethylbenzamide
CID 169333512
2-fluoro-5-(5-formylfuran-2-yl)-N-methylbenzamide
CID 169332851
5-(2-bromo-3,5-difluorophenyl)furan-2-carbaldehyde
CID 169332004
3,6-difluoro-2-formamidobenzoic acid
CID 168651747
5-(2,6-dibromo-4-methylphenyl)furan-2-carbaldehyde
CID 43155821
5-(3-fluoro-2,4-dimethylphenyl)furan-2-carbaldehyde
CID 169335280
3-fluoro-2-formyl-6-methylbenzoic acid
CID 170904709
2-(5-formylfuran-2-yl)-N,3-dimethylbenzamide
CID 169335277

Frequently Asked Questions

What is the IUPAC name of 3,6-difluoro-2-(5-formylfuran-2-yl)benzoic acid?
The IUPAC name of 3,6-difluoro-2-(5-formylfuran-2-yl)benzoic acid (CID 169335611) is 3,6-difluoro-2-(5-formylfuran-2-yl)benzoic acid.
What is the SMILES notation for 3,6-difluoro-2-(5-formylfuran-2-yl)benzoic acid?
The canonical SMILES for 3,6-difluoro-2-(5-formylfuran-2-yl)benzoic acid is O=Cc1ccc(-c2c(F)ccc(F)c2C(=O)O)o1.
What is the InChIKey of 3,6-difluoro-2-(5-formylfuran-2-yl)benzoic acid?
The InChIKey is GYPWOXZTUPETHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F2O4/c13-7-2-3-8(14)11(12(16)17)10(7)9-4-1-6(5-15)18-9/h1-5H,(H,16,17).
What are the key properties of 3,6-difluoro-2-(5-formylfuran-2-yl)benzoic acid?
3,6-difluoro-2-(5-formylfuran-2-yl)benzoic acid has a molecular weight of 252.17 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-difluoro-2-(5-formylfuran-2-yl)benzoic acid is sourced from PubChem (CID 169335611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).