4-fluoro-3-[(3-formylpyrrol-1-yl)methyl]benzonitrile

C13H9FN2O — CID 66407915

IUPAC4-fluoro-3-[(3-formylpyrrol-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(F)c(Cn2ccc(C=O)c2)c1
InChIInChI=1S/C13H9FN2O/c14-13-2-1-10(6-15)5-12(13)8-16-4-3-11(7-16)9-17/h1-5,7,9H,8H2
InChIKeyWCYBGIJOPOREFI-UHFFFAOYSA-N
MW228.23 g/mol
LogP2.36
Rot. Bonds3

About 4-fluoro-3-[(3-formylpyrrol-1-yl)methyl]benzonitrile

4-fluoro-3-[(3-formylpyrrol-1-yl)methyl]benzonitrile (PubChem CID 66407915) has the molecular formula C13H9FN2O and a molecular weight of 228.23 g/mol. Its IUPAC name is 4-fluoro-3-[(3-formylpyrrol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[(3-formylpyrrol-1-yl)methyl]benzonitrile
PubChem CID66407915
Molecular FormulaC13H9FN2O
Molecular Weight228.23 g/mol
Exact Mass228.07
IUPAC Name4-fluoro-3-[(3-formylpyrrol-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(F)c(Cn2ccc(C=O)c2)c1
InChIInChI=1S/C13H9FN2O/c14-13-2-1-10(6-15)5-12(13)8-16-4-3-11(7-16)9-17/h1-5,7,9H,8H2
InChIKeyWCYBGIJOPOREFI-UHFFFAOYSA-N
XLogP2.36
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 52.36
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

4-[(3-formylpyrrol-1-yl)methyl]-3-methylbenzonitrile
CID 114484985
4-fluoro-3-[[3-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile
CID 79099324
4-fluoro-3-[[3-[2-methyl-1-(methylamino)propyl]pyrrol-1-yl]methyl]benzonitrile
CID 79107968
4-fluoro-3-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile
CID 79097598
4-fluoro-3-[(7-oxo-5,6-dihydro-4H-isoindol-2-yl)methyl]benzonitrile
CID 83208607
4-fluoro-3-[(3-formylphenyl)sulfanylmethyl]benzonitrile
CID 66356206
2-[1-[(5-cyano-2-fluorophenyl)methyl]azetidin-3-yl]acetic acid
CID 64615910
3-[[4-(ethylaminomethyl)imidazol-1-yl]methyl]-4-fluorobenzonitrile
CID 106718650
1-[(5-cyano-2-fluorophenyl)methyl]-6-oxopyridazine-3-carboxylic acid
CID 114695839
3-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-4-fluorobenzonitrile
CID 79411069
3-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzonitrile
CID 62205553
3-[(2,6-dimethylpiperidin-1-yl)methyl]-4-fluorobenzonitrile
CID 43184956

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(3-formylpyrrol-1-yl)methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[(3-formylpyrrol-1-yl)methyl]benzonitrile (CID 66407915) is 4-fluoro-3-[(3-formylpyrrol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[(3-formylpyrrol-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[(3-formylpyrrol-1-yl)methyl]benzonitrile is N#Cc1ccc(F)c(Cn2ccc(C=O)c2)c1.
What is the InChIKey of 4-fluoro-3-[(3-formylpyrrol-1-yl)methyl]benzonitrile?
The InChIKey is WCYBGIJOPOREFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O/c14-13-2-1-10(6-15)5-12(13)8-16-4-3-11(7-16)9-17/h1-5,7,9H,8H2.
What are the key properties of 4-fluoro-3-[(3-formylpyrrol-1-yl)methyl]benzonitrile?
4-fluoro-3-[(3-formylpyrrol-1-yl)methyl]benzonitrile has a molecular weight of 228.23 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(3-formylpyrrol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 66407915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).