3,3-difluoro-7-(4-methylimidazol-1-yl)-2H-1-benzofuran-4-carbaldehyde

C13H10F2N2O2 — CID 59591247

IUPAC3,3-difluoro-7-(4-methylimidazol-1-yl)-2H-1-benzofuran-4-carbaldehyde
SMILESCc1cn(-c2ccc(C=O)c3c2OCC3(F)F)cn1
InChIInChI=1S/C13H10F2N2O2/c1-8-4-17(7-16-8)10-3-2-9(5-18)11-12(10)19-6-13(11,14)15/h2-5,7H,6H2,1H3
InChIKeyHDZPGSXNHDHDGU-UHFFFAOYSA-N
MW264.23 g/mol
LogP2.48
Rot. Bonds2

About 3,3-difluoro-7-(4-methylimidazol-1-yl)-2H-1-benzofuran-4-carbaldehyde

3,3-difluoro-7-(4-methylimidazol-1-yl)-2H-1-benzofuran-4-carbaldehyde (PubChem CID 59591247) has the molecular formula C13H10F2N2O2 and a molecular weight of 264.23 g/mol. Its IUPAC name is 3,3-difluoro-7-(4-methylimidazol-1-yl)-2H-1-benzofuran-4-carbaldehyde.

Molecular Properties

Compound Name3,3-difluoro-7-(4-methylimidazol-1-yl)-2H-1-benzofuran-4-carbaldehyde
PubChem CID59591247
Molecular FormulaC13H10F2N2O2
Molecular Weight264.23 g/mol
Exact Mass264.07
IUPAC Name3,3-difluoro-7-(4-methylimidazol-1-yl)-2H-1-benzofuran-4-carbaldehyde
SMILESCc1cn(-c2ccc(C=O)c3c2OCC3(F)F)cn1
InChIInChI=1S/C13H10F2N2O2/c1-8-4-17(7-16-8)10-3-2-9(5-18)11-12(10)19-6-13(11,14)15/h2-5,7H,6H2,1H3
InChIKeyHDZPGSXNHDHDGU-UHFFFAOYSA-N
XLogP2.48
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-1-(7-methyl-1,3-benzodioxol-4-yl)imidazole
CID 91034197
3,4-difluorobenzaldehyde;3-fluoro-4-(4-methylimidazol-1-yl)benzaldehyde
CID 160749152
2-hydroxy-4-(4-methylimidazol-1-yl)benzaldehyde
CID 141153861
3-fluoro-4-(4-methylimidazol-1-yl)benzaldehyde;3-fluoro-4-(5-methylimidazol-1-yl)benzaldehyde
CID 138958191
3-ethoxy-4-(4-methylimidazol-1-yl)benzaldehyde
CID 73014041
3-(1-fluorocyclopropyl)-1-methylpyrazole-4-carbaldehyde
CID 153470269
5-methyl-2-(4-methylimidazol-1-yl)phenol
CID 143857824
1-(4-chloro-2-ethylphenyl)-4-methylimidazole
CID 146396670
(8Z)-3-(4-fluorophenyl)-3-methyl-8-[[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]methylidene]spiro[5H-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-6,3'-thietane] 1'-oxide
CID 42610155
ethane;5-(4-methylimidazol-1-yl)-6-oxo-1H-pyridine-2-carboxylic acid
CID 144591561
2-(4-fluorophenyl)-1-(3-methoxypropyl)-5-[2-[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-1,2,4-triazol-3-one
CID 75171537
1-(2-iodophenyl)-4-methylimidazole
CID 152683666

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-7-(4-methylimidazol-1-yl)-2H-1-benzofuran-4-carbaldehyde?
The IUPAC name of 3,3-difluoro-7-(4-methylimidazol-1-yl)-2H-1-benzofuran-4-carbaldehyde (CID 59591247) is 3,3-difluoro-7-(4-methylimidazol-1-yl)-2H-1-benzofuran-4-carbaldehyde.
What is the SMILES notation for 3,3-difluoro-7-(4-methylimidazol-1-yl)-2H-1-benzofuran-4-carbaldehyde?
The canonical SMILES for 3,3-difluoro-7-(4-methylimidazol-1-yl)-2H-1-benzofuran-4-carbaldehyde is Cc1cn(-c2ccc(C=O)c3c2OCC3(F)F)cn1.
What is the InChIKey of 3,3-difluoro-7-(4-methylimidazol-1-yl)-2H-1-benzofuran-4-carbaldehyde?
The InChIKey is HDZPGSXNHDHDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O2/c1-8-4-17(7-16-8)10-3-2-9(5-18)11-12(10)19-6-13(11,14)15/h2-5,7H,6H2,1H3.
What are the key properties of 3,3-difluoro-7-(4-methylimidazol-1-yl)-2H-1-benzofuran-4-carbaldehyde?
3,3-difluoro-7-(4-methylimidazol-1-yl)-2H-1-benzofuran-4-carbaldehyde has a molecular weight of 264.23 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-7-(4-methylimidazol-1-yl)-2H-1-benzofuran-4-carbaldehyde is sourced from PubChem (CID 59591247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).