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

C12H15FN4 — CID 83016024

IUPAC3-fluoro-4-[(4-methylpiperazin-1-yl)amino]benzonitrile
SMILESCN1CCN(Nc2ccc(C#N)cc2F)CC1
InChIInChI=1S/C12H15FN4/c1-16-4-6-17(7-5-16)15-12-3-2-10(9-14)8-11(12)13/h2-3,8,15H,4-7H2,1H3
InChIKeyVFYYPFJJLCAHGT-UHFFFAOYSA-N
MW234.28 g/mol
LogP1.27
Rot. Bonds2

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

3-fluoro-4-[(4-methylpiperazin-1-yl)amino]benzonitrile (PubChem CID 83016024) has the molecular formula C12H15FN4 and a molecular weight of 234.28 g/mol. Its IUPAC name is 3-fluoro-4-[(4-methylpiperazin-1-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(4-methylpiperazin-1-yl)amino]benzonitrile
PubChem CID83016024
Molecular FormulaC12H15FN4
Molecular Weight234.28 g/mol
Exact Mass234.13
IUPAC Name3-fluoro-4-[(4-methylpiperazin-1-yl)amino]benzonitrile
SMILESCN1CCN(Nc2ccc(C#N)cc2F)CC1
InChIInChI=1S/C12H15FN4/c1-16-4-6-17(7-5-16)15-12-3-2-10(9-14)8-11(12)13/h2-3,8,15H,4-7H2,1H3
InChIKeyVFYYPFJJLCAHGT-UHFFFAOYSA-N
XLogP1.27
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-[(4-methylpiperazin-1-yl)amino]benzonitrile
CID 83016372
3-fluoro-4-(morpholin-4-ylamino)benzonitrile
CID 83016859
3-fluoro-4-[2-(4-methylpiperazin-1-yl)propylamino]benzonitrile
CID 56788054
3-fluoro-4-[(4-methylpiperazin-1-yl)amino]benzoic acid
CID 83025182
3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzonitrile
CID 114515804
3-fluoro-4-(methylamino)benzonitrile
CID 21029569
5-methyl-2-[(4-methylpiperazin-1-yl)amino]benzonitrile
CID 107927739
4-(2,2-dimethylhydrazinyl)-3-fluorobenzonitrile
CID 83015429
3-fluoro-4-(propan-2-ylamino)benzonitrile
CID 43656980
4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]benzonitrile
CID 24693249
N-(4-cyano-2-fluorophenyl)acetamide
CID 11344323
3-chloro-4-(piperidin-1-ylamino)benzonitrile
CID 83016365

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(4-methylpiperazin-1-yl)amino]benzonitrile?
The IUPAC name of 3-fluoro-4-[(4-methylpiperazin-1-yl)amino]benzonitrile (CID 83016024) is 3-fluoro-4-[(4-methylpiperazin-1-yl)amino]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(4-methylpiperazin-1-yl)amino]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(4-methylpiperazin-1-yl)amino]benzonitrile is CN1CCN(Nc2ccc(C#N)cc2F)CC1.
What is the InChIKey of 3-fluoro-4-[(4-methylpiperazin-1-yl)amino]benzonitrile?
The InChIKey is VFYYPFJJLCAHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4/c1-16-4-6-17(7-5-16)15-12-3-2-10(9-14)8-11(12)13/h2-3,8,15H,4-7H2,1H3.
What are the key properties of 3-fluoro-4-[(4-methylpiperazin-1-yl)amino]benzonitrile?
3-fluoro-4-[(4-methylpiperazin-1-yl)amino]benzonitrile has a molecular weight of 234.28 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(4-methylpiperazin-1-yl)amino]benzonitrile is sourced from PubChem (CID 83016024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).