2-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile

C19H18FN3O — CID 113080843

IUPAC2-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCN(C(=O)Cc2ccccc2F)CC1
InChIInChI=1S/C19H18FN3O/c20-17-7-3-1-5-15(17)13-19(24)23-11-9-22(10-12-23)18-8-4-2-6-16(18)14-21/h1-8H,9-13H2
InChIKeyKQGNZLQZCTWUJL-UHFFFAOYSA-N
MW323.37 g/mol
LogP2.59
Rot. Bonds3

About 2-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile

2-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile (PubChem CID 113080843) has the molecular formula C19H18FN3O and a molecular weight of 323.37 g/mol. Its IUPAC name is 2-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile
PubChem CID113080843
Molecular FormulaC19H18FN3O
Molecular Weight323.37 g/mol
Exact Mass323.14
IUPAC Name2-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCN(C(=O)Cc2ccccc2F)CC1
InChIInChI=1S/C19H18FN3O/c20-17-7-3-1-5-15(17)13-19(24)23-11-9-22(10-12-23)18-8-4-2-6-16(18)14-21/h1-8H,9-13H2
InChIKeyKQGNZLQZCTWUJL-UHFFFAOYSA-N
XLogP2.59
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 113076496
1-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 113079899
2-(4-acetylpiperazin-1-yl)benzonitrile;ethane
CID 143432462
3-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]pyrazine-2-carbonitrile
CID 133284357
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-naphthalen-1-ylethanone
CID 20969017
2-(4-pentanoylpiperazin-1-yl)benzonitrile
CID 113080796
2-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 113080805
2-(4-chloro-2-fluorophenyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 100751498
1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 56820365
1-[4-(4-bromo-2-methylphenyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 113079541
4-acetyl-2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]benzonitrile
CID 133442826
1-[4-(3,5-dimethylphenyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 113075631

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile (CID 113080843) is 2-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile is N#Cc1ccccc1N1CCN(C(=O)Cc2ccccc2F)CC1.
What is the InChIKey of 2-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile?
The InChIKey is KQGNZLQZCTWUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O/c20-17-7-3-1-5-15(17)13-19(24)23-11-9-22(10-12-23)18-8-4-2-6-16(18)14-21/h1-8H,9-13H2.
What are the key properties of 2-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile?
2-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile has a molecular weight of 323.37 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 113080843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).