2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetonitrile

C13H14FN3O — CID 28705306

IUPAC2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C13H14FN3O/c14-12-3-1-11(2-4-12)13(18)17-9-7-16(6-5-15)8-10-17/h1-4H,6-10H2
InChIKeyMBDQTIOONWPUIZ-UHFFFAOYSA-N
MW247.27 g/mol
LogP1.11
Rot. Bonds2

About 2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetonitrile

2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetonitrile (PubChem CID 28705306) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is 2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetonitrile
PubChem CID28705306
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C13H14FN3O/c14-12-3-1-11(2-4-12)13(18)17-9-7-16(6-5-15)8-10-17/h1-4H,6-10H2
InChIKeyMBDQTIOONWPUIZ-UHFFFAOYSA-N
XLogP1.11
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]acetonitrile
CID 28705338
2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile
CID 28705312
2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 47280720
2-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]acetonitrile
CID 62646440
2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetonitrile
CID 78860879
2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]acetonitrile
CID 60728604
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 110358942
2-[4-(4-fluorobenzoyl)piperidin-1-yl]acetonitrile
CID 3020042
2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]acetonitrile
CID 63337216
2-[4-(4-chloro-3-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 115694750
2-[4-(6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetonitrile
CID 79076647
(4-fluorophenyl)-[4-(2-methylprop-2-enyl)piperazin-1-yl]methanone
CID 47002075

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetonitrile (CID 28705306) is 2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetonitrile is N#CCN1CCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetonitrile?
The InChIKey is MBDQTIOONWPUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O/c14-12-3-1-11(2-4-12)13(18)17-9-7-16(6-5-15)8-10-17/h1-4H,6-10H2.
What are the key properties of 2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetonitrile?
2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetonitrile has a molecular weight of 247.27 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 28705306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).