2-fluoro-5-[(2-imidazol-1-ylethylamino)methyl]benzonitrile

C13H13FN4 — CID 114012111

IUPAC2-fluoro-5-[(2-imidazol-1-ylethylamino)methyl]benzonitrile
SMILESN#Cc1cc(CNCCn2ccnc2)ccc1F
InChIInChI=1S/C13H13FN4/c14-13-2-1-11(7-12(13)8-15)9-16-3-5-18-6-4-17-10-18/h1-2,4,6-7,10,16H,3,5,9H2
InChIKeyHLFMUAZOTQSWND-UHFFFAOYSA-N
MW244.27 g/mol
LogP1.68
Rot. Bonds5

About 2-fluoro-5-[(2-imidazol-1-ylethylamino)methyl]benzonitrile

2-fluoro-5-[(2-imidazol-1-ylethylamino)methyl]benzonitrile (PubChem CID 114012111) has the molecular formula C13H13FN4 and a molecular weight of 244.27 g/mol. Its IUPAC name is 2-fluoro-5-[(2-imidazol-1-ylethylamino)methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[(2-imidazol-1-ylethylamino)methyl]benzonitrile
PubChem CID114012111
Molecular FormulaC13H13FN4
Molecular Weight244.27 g/mol
Exact Mass244.11
IUPAC Name2-fluoro-5-[(2-imidazol-1-ylethylamino)methyl]benzonitrile
SMILESN#Cc1cc(CNCCn2ccnc2)ccc1F
InChIInChI=1S/C13H13FN4/c14-13-2-1-11(7-12(13)8-15)9-16-3-5-18-6-4-17-10-18/h1-2,4,6-7,10,16H,3,5,9H2
InChIKeyHLFMUAZOTQSWND-UHFFFAOYSA-N
XLogP1.68
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-fluoro-5-[(2-imidazol-1-ylethylamino)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

2-fluoro-5-[(4-imidazol-1-ylbutylamino)methyl]benzonitrile
CID 107880172
2-[(2-imidazol-1-ylethylamino)methyl]benzonitrile
CID 60695143
N-[(4-fluoro-3-methylphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 62122292
4-[(2-imidazol-1-ylethylamino)methyl]benzene-1,2-diol
CID 60664482
5-[[2-(azepan-1-yl)ethylamino]methyl]-2-fluorobenzonitrile
CID 107936212
N-[(4-bromo-3-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 81003217
2-imidazol-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 60658022
5-[(3,3-dimethylbutylamino)methyl]-2-fluorobenzonitrile
CID 107880474
5-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile
CID 107880286
N-[(4-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17155304
2-fluoro-5-[(hex-5-ynylamino)methyl]benzonitrile
CID 114158527
2-fluoro-5-[(pent-3-ynylamino)methyl]benzonitrile
CID 107880493

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(2-imidazol-1-ylethylamino)methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[(2-imidazol-1-ylethylamino)methyl]benzonitrile (CID 114012111) is 2-fluoro-5-[(2-imidazol-1-ylethylamino)methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[(2-imidazol-1-ylethylamino)methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[(2-imidazol-1-ylethylamino)methyl]benzonitrile is N#Cc1cc(CNCCn2ccnc2)ccc1F.
What is the InChIKey of 2-fluoro-5-[(2-imidazol-1-ylethylamino)methyl]benzonitrile?
The InChIKey is HLFMUAZOTQSWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4/c14-13-2-1-11(7-12(13)8-15)9-16-3-5-18-6-4-17-10-18/h1-2,4,6-7,10,16H,3,5,9H2.
What are the key properties of 2-fluoro-5-[(2-imidazol-1-ylethylamino)methyl]benzonitrile?
2-fluoro-5-[(2-imidazol-1-ylethylamino)methyl]benzonitrile has a molecular weight of 244.27 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(2-imidazol-1-ylethylamino)methyl]benzonitrile is sourced from PubChem (CID 114012111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).