3-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-4-fluorobenzonitrile

C16H19FN4 — CID 63340295

IUPAC3-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-4-fluorobenzonitrile
SMILESCC(C)(C#N)N1CCN(Cc2cc(C#N)ccc2F)CC1
InChIInChI=1S/C16H19FN4/c1-16(2,12-19)21-7-5-20(6-8-21)11-14-9-13(10-18)3-4-15(14)17/h3-4,9H,5-8,11H2,1-2H3
InChIKeyWDZROMCDLQEYTF-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.12
Rot. Bonds3

About 3-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-4-fluorobenzonitrile

3-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-4-fluorobenzonitrile (PubChem CID 63340295) has the molecular formula C16H19FN4 and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-4-fluorobenzonitrile
PubChem CID63340295
Molecular FormulaC16H19FN4
Molecular Weight286.35 g/mol
Exact Mass286.16
IUPAC Name3-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-4-fluorobenzonitrile
SMILESCC(C)(C#N)N1CCN(Cc2cc(C#N)ccc2F)CC1
InChIInChI=1S/C16H19FN4/c1-16(2,12-19)21-7-5-20(6-8-21)11-14-9-13(10-18)3-4-15(14)17/h3-4,9H,5-8,11H2,1-2H3
InChIKeyWDZROMCDLQEYTF-UHFFFAOYSA-N
XLogP2.12
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-4-fluorobenzonitrile 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

4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]benzonitrile
CID 24693249
3-[(4-acetylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 24703537
4-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
CID 28744995
4-fluoro-3-[[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile
CID 95344628
5-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-2-fluorobenzonitrile
CID 107881011
3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 61441581
1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 48939988
3-[(4-cyclopentylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 60745013
4-fluoro-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 32742374
4-fluoro-3-[[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]benzonitrile
CID 56810591
4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzonitrile
CID 17424186
4-fluoro-3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzonitrile
CID 64680346

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-4-fluorobenzonitrile (CID 63340295) is 3-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-4-fluorobenzonitrile is CC(C)(C#N)N1CCN(Cc2cc(C#N)ccc2F)CC1.
What is the InChIKey of 3-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-4-fluorobenzonitrile?
The InChIKey is WDZROMCDLQEYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4/c1-16(2,12-19)21-7-5-20(6-8-21)11-14-9-13(10-18)3-4-15(14)17/h3-4,9H,5-8,11H2,1-2H3.
What are the key properties of 3-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-4-fluorobenzonitrile?
3-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-4-fluorobenzonitrile has a molecular weight of 286.35 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 63340295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).