4-fluoro-2-(5-formylfuran-2-yl)-6-methylbenzonitrile

C13H8FNO2 — CID 169334247

IUPAC4-fluoro-2-(5-formylfuran-2-yl)-6-methylbenzonitrile
SMILESCc1cc(F)cc(-c2ccc(C=O)o2)c1C#N
InChIInChI=1S/C13H8FNO2/c1-8-4-9(14)5-11(12(8)6-15)13-3-2-10(7-16)17-13/h2-5,7H,1H3
InChIKeyLNICOIJWYYTHQE-UHFFFAOYSA-N
MW229.21 g/mol
LogP3.08
Rot. Bonds2

About 4-fluoro-2-(5-formylfuran-2-yl)-6-methylbenzonitrile

4-fluoro-2-(5-formylfuran-2-yl)-6-methylbenzonitrile (PubChem CID 169334247) has the molecular formula C13H8FNO2 and a molecular weight of 229.21 g/mol. Its IUPAC name is 4-fluoro-2-(5-formylfuran-2-yl)-6-methylbenzonitrile.

Molecular Properties

Compound Name4-fluoro-2-(5-formylfuran-2-yl)-6-methylbenzonitrile
PubChem CID169334247
Molecular FormulaC13H8FNO2
Molecular Weight229.21 g/mol
Exact Mass229.05
IUPAC Name4-fluoro-2-(5-formylfuran-2-yl)-6-methylbenzonitrile
SMILESCc1cc(F)cc(-c2ccc(C=O)o2)c1C#N
InChIInChI=1S/C13H8FNO2/c1-8-4-9(14)5-11(12(8)6-15)13-3-2-10(7-16)17-13/h2-5,7H,1H3
InChIKeyLNICOIJWYYTHQE-UHFFFAOYSA-N
XLogP3.08
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.21
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2-bromo-3,5-difluorophenyl)furan-2-carbaldehyde
CID 169332004
5-(2,4,5-trimethylphenyl)furan-2-carbaldehyde
CID 106886507
5-(3-fluoro-2,4-dimethylphenyl)furan-2-carbaldehyde
CID 169335280
5-(2-fluoro-5-methylphenyl)furan-2-carbaldehyde
CID 43155826
2-chloro-6-(5-formylfuran-2-yl)benzonitrile
CID 169331860
5-(3-bromo-5-fluoro-2-iodophenyl)furan-2-carbaldehyde
CID 169335394
5-(5-bromo-2-fluoro-3-methylphenyl)furan-2-carbaldehyde
CID 169335342
5-(2-hydroxy-4,5-dimethylphenyl)furan-2-carbaldehyde
CID 169333294
5-(2,5-dibromo-4-methylphenyl)furan-2-carbaldehyde
CID 169334657
4-chloro-3-(5-formylfuran-2-yl)benzonitrile
CID 99965456
5-(4-methylnaphthalen-1-yl)furan-2-carbaldehyde
CID 106888456
2-(5-formylfuran-2-yl)-5-nitrobenzonitrile
CID 169331692

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(5-formylfuran-2-yl)-6-methylbenzonitrile?
The IUPAC name of 4-fluoro-2-(5-formylfuran-2-yl)-6-methylbenzonitrile (CID 169334247) is 4-fluoro-2-(5-formylfuran-2-yl)-6-methylbenzonitrile.
What is the SMILES notation for 4-fluoro-2-(5-formylfuran-2-yl)-6-methylbenzonitrile?
The canonical SMILES for 4-fluoro-2-(5-formylfuran-2-yl)-6-methylbenzonitrile is Cc1cc(F)cc(-c2ccc(C=O)o2)c1C#N.
What is the InChIKey of 4-fluoro-2-(5-formylfuran-2-yl)-6-methylbenzonitrile?
The InChIKey is LNICOIJWYYTHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FNO2/c1-8-4-9(14)5-11(12(8)6-15)13-3-2-10(7-16)17-13/h2-5,7H,1H3.
What are the key properties of 4-fluoro-2-(5-formylfuran-2-yl)-6-methylbenzonitrile?
4-fluoro-2-(5-formylfuran-2-yl)-6-methylbenzonitrile has a molecular weight of 229.21 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(5-formylfuran-2-yl)-6-methylbenzonitrile is sourced from PubChem (CID 169334247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).