3-fluoro-5-[[(4-methylpiperazin-1-yl)amino]methyl]benzonitrile

C13H17FN4 — CID 83021249

IUPAC3-fluoro-5-[[(4-methylpiperazin-1-yl)amino]methyl]benzonitrile
SMILESCN1CCN(NCc2cc(F)cc(C#N)c2)CC1
InChIInChI=1S/C13H17FN4/c1-17-2-4-18(5-3-17)16-10-12-6-11(9-15)7-13(14)8-12/h6-8,16H,2-5,10H2,1H3
InChIKeyZFWVKPJWYCFUNF-UHFFFAOYSA-N
MW248.30 g/mol
LogP0.95
Rot. Bonds3

About 3-fluoro-5-[[(4-methylpiperazin-1-yl)amino]methyl]benzonitrile

3-fluoro-5-[[(4-methylpiperazin-1-yl)amino]methyl]benzonitrile (PubChem CID 83021249) has the molecular formula C13H17FN4 and a molecular weight of 248.30 g/mol. Its IUPAC name is 3-fluoro-5-[[(4-methylpiperazin-1-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[[(4-methylpiperazin-1-yl)amino]methyl]benzonitrile
PubChem CID83021249
Molecular FormulaC13H17FN4
Molecular Weight248.30 g/mol
Exact Mass248.14
IUPAC Name3-fluoro-5-[[(4-methylpiperazin-1-yl)amino]methyl]benzonitrile
SMILESCN1CCN(NCc2cc(F)cc(C#N)c2)CC1
InChIInChI=1S/C13H17FN4/c1-17-2-4-18(5-3-17)16-10-12-6-11(9-15)7-13(14)8-12/h6-8,16H,2-5,10H2,1H3
InChIKeyZFWVKPJWYCFUNF-UHFFFAOYSA-N
XLogP0.95
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-fluoro-5-[[(4-methylpiperazin-1-yl)amino]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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[(4-methylpiperazin-1-yl)amino]methyl]benzonitrile?
The IUPAC name of 3-fluoro-5-[[(4-methylpiperazin-1-yl)amino]methyl]benzonitrile (CID 83021249) is 3-fluoro-5-[[(4-methylpiperazin-1-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[[(4-methylpiperazin-1-yl)amino]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[[(4-methylpiperazin-1-yl)amino]methyl]benzonitrile is CN1CCN(NCc2cc(F)cc(C#N)c2)CC1.
What is the InChIKey of 3-fluoro-5-[[(4-methylpiperazin-1-yl)amino]methyl]benzonitrile?
The InChIKey is ZFWVKPJWYCFUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4/c1-17-2-4-18(5-3-17)16-10-12-6-11(9-15)7-13(14)8-12/h6-8,16H,2-5,10H2,1H3.
What are the key properties of 3-fluoro-5-[[(4-methylpiperazin-1-yl)amino]methyl]benzonitrile?
3-fluoro-5-[[(4-methylpiperazin-1-yl)amino]methyl]benzonitrile has a molecular weight of 248.30 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[[(4-methylpiperazin-1-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 83021249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).