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

C13H11FN2O — CID 66397420

IUPAC4-fluoro-3-[[3-(hydroxymethyl)pyrrol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(F)c(Cn2ccc(CO)c2)c1
InChIInChI=1S/C13H11FN2O/c14-13-2-1-10(6-15)5-12(13)8-16-4-3-11(7-16)9-17/h1-5,7,17H,8-9H2
InChIKeyDDIKFKUUPPAZKD-UHFFFAOYSA-N
MW230.24 g/mol
LogP2.04
Rot. Bonds3

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

4-fluoro-3-[[3-(hydroxymethyl)pyrrol-1-yl]methyl]benzonitrile (PubChem CID 66397420) has the molecular formula C13H11FN2O and a molecular weight of 230.24 g/mol. Its IUPAC name is 4-fluoro-3-[[3-(hydroxymethyl)pyrrol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[[3-(hydroxymethyl)pyrrol-1-yl]methyl]benzonitrile
PubChem CID66397420
Molecular FormulaC13H11FN2O
Molecular Weight230.24 g/mol
Exact Mass230.09
IUPAC Name4-fluoro-3-[[3-(hydroxymethyl)pyrrol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(F)c(Cn2ccc(CO)c2)c1
InChIInChI=1S/C13H11FN2O/c14-13-2-1-10(6-15)5-12(13)8-16-4-3-11(7-16)9-17/h1-5,7,17H,8-9H2
InChIKeyDDIKFKUUPPAZKD-UHFFFAOYSA-N
XLogP2.04
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-fluoro-3-[[3-(hydroxymethyl)pyrrol-1-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 10464594
CID 10464594
CID 11275096
CID 11275096
CID 44404079
CID 44404079
CID 15812392
CID 15812392
CID 2776531
CID 2776531
CID 46315606
CID 46315606
CID 46315612
CID 46315612
CID 7016493
CID 7016493
CID 11378781
CID 11378781
CID 44614022
CID 44614022
CID 12112324
CID 12112324
CID 13530065
CID 13530065

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[3-(hydroxymethyl)pyrrol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[[3-(hydroxymethyl)pyrrol-1-yl]methyl]benzonitrile (CID 66397420) is 4-fluoro-3-[[3-(hydroxymethyl)pyrrol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[[3-(hydroxymethyl)pyrrol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[[3-(hydroxymethyl)pyrrol-1-yl]methyl]benzonitrile is N#Cc1ccc(F)c(Cn2ccc(CO)c2)c1.
What is the InChIKey of 4-fluoro-3-[[3-(hydroxymethyl)pyrrol-1-yl]methyl]benzonitrile?
The InChIKey is DDIKFKUUPPAZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O/c14-13-2-1-10(6-15)5-12(13)8-16-4-3-11(7-16)9-17/h1-5,7,17H,8-9H2.
What are the key properties of 4-fluoro-3-[[3-(hydroxymethyl)pyrrol-1-yl]methyl]benzonitrile?
4-fluoro-3-[[3-(hydroxymethyl)pyrrol-1-yl]methyl]benzonitrile has a molecular weight of 230.24 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[3-(hydroxymethyl)pyrrol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 66397420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).