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

C13H16FN3 — CID 24693249

IUPAC4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]benzonitrile
SMILESCN1CCN(Cc2cc(C#N)ccc2F)CC1
InChIInChI=1S/C13H16FN3/c1-16-4-6-17(7-5-16)10-12-8-11(9-15)2-3-13(12)14/h2-3,8H,4-7,10H2,1H3
InChIKeyCTQPEKAERAUTEF-UHFFFAOYSA-N
MW233.29 g/mol
LogP1.44
Rot. Bonds2

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

4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]benzonitrile (PubChem CID 24693249) has the molecular formula C13H16FN3 and a molecular weight of 233.29 g/mol. Its IUPAC name is 4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]benzonitrile
PubChem CID24693249
Molecular FormulaC13H16FN3
Molecular Weight233.29 g/mol
Exact Mass233.13
IUPAC Name4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]benzonitrile
SMILESCN1CCN(Cc2cc(C#N)ccc2F)CC1
InChIInChI=1S/C13H16FN3/c1-16-4-6-17(7-5-16)10-12-8-11(9-15)2-3-13(12)14/h2-3,8H,4-7,10H2,1H3
InChIKeyCTQPEKAERAUTEF-UHFFFAOYSA-N
XLogP1.44
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
CID 28744995
3-[(4-acetylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 24703537
3-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-4-fluorobenzonitrile
CID 63340295
4-fluoro-3-[[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile
CID 95344628
3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 61441581
4-fluoro-3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzonitrile
CID 64680346
3-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzonitrile
CID 62205553
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
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4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzonitrile
CID 17424186

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]benzonitrile (CID 24693249) is 4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]benzonitrile is CN1CCN(Cc2cc(C#N)ccc2F)CC1.
What is the InChIKey of 4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]benzonitrile?
The InChIKey is CTQPEKAERAUTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3/c1-16-4-6-17(7-5-16)10-12-8-11(9-15)2-3-13(12)14/h2-3,8H,4-7,10H2,1H3.
What are the key properties of 4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]benzonitrile?
4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]benzonitrile has a molecular weight of 233.29 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 24693249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).