2-(4-acetylpiperazin-1-yl)-3-fluorobenzonitrile

C13H14FN3O — CID 175744294

IUPAC2-(4-acetylpiperazin-1-yl)-3-fluorobenzonitrile
SMILESCC(=O)N1CCN(c2c(F)cccc2C#N)CC1
InChIInChI=1S/C13H14FN3O/c1-10(18)16-5-7-17(8-6-16)13-11(9-15)3-2-4-12(13)14/h2-4H,5-8H2,1H3
InChIKeyJPYVHFWIWXFUMA-UHFFFAOYSA-N
MW247.27 g/mol
LogP1.37
Rot. Bonds1

About 2-(4-acetylpiperazin-1-yl)-3-fluorobenzonitrile

2-(4-acetylpiperazin-1-yl)-3-fluorobenzonitrile (PubChem CID 175744294) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-3-fluorobenzonitrile
PubChem CID175744294
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name2-(4-acetylpiperazin-1-yl)-3-fluorobenzonitrile
SMILESCC(=O)N1CCN(c2c(F)cccc2C#N)CC1
InChIInChI=1S/C13H14FN3O/c1-10(18)16-5-7-17(8-6-16)13-11(9-15)3-2-4-12(13)14/h2-4H,5-8H2,1H3
InChIKeyJPYVHFWIWXFUMA-UHFFFAOYSA-N
XLogP1.37
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-acetylpiperazin-1-yl)benzonitrile;ethane
CID 143432462
2-(4-acetylpiperazin-1-yl)-5-fluorobenzonitrile
CID 63669542
3-chloro-2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]benzonitrile
CID 133319220
3-fluoro-2-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile
CID 166605263
3-fluoro-2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile
CID 166605404
3-fluoro-2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]benzonitrile
CID 166605286
2-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile
CID 113080843
1-[4-(2,6-difluorophenyl)piperazin-1-yl]propan-1-one
CID 113081212
2-(4-acetyl-1,4-diazepan-1-yl)-5-fluorobenzonitrile
CID 63669215
1-[4-(2,6-diethylphenyl)piperazin-1-yl]ethanone
CID 113076338
N-(4-acetylphenyl)-4-(2,6-difluorophenyl)piperazine-1-carboxamide
CID 113114241
[4-(2,6-difluorophenyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 113081228

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-3-fluorobenzonitrile?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-3-fluorobenzonitrile (CID 175744294) is 2-(4-acetylpiperazin-1-yl)-3-fluorobenzonitrile.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-3-fluorobenzonitrile?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-3-fluorobenzonitrile is CC(=O)N1CCN(c2c(F)cccc2C#N)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-3-fluorobenzonitrile?
The InChIKey is JPYVHFWIWXFUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O/c1-10(18)16-5-7-17(8-6-16)13-11(9-15)3-2-4-12(13)14/h2-4H,5-8H2,1H3.
What are the key properties of 2-(4-acetylpiperazin-1-yl)-3-fluorobenzonitrile?
2-(4-acetylpiperazin-1-yl)-3-fluorobenzonitrile has a molecular weight of 247.27 g/mol, XLogP of 1.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-3-fluorobenzonitrile is sourced from PubChem (CID 175744294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).