2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]acetonitrile

C13H13ClFN3O — CID 60970274

IUPAC2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(C(=O)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C13H13ClFN3O/c14-10-1-2-12(15)11(9-10)13(19)18-7-5-17(4-3-16)6-8-18/h1-2,9H,4-8H2
InChIKeyDKEKNPSZJLEAMA-UHFFFAOYSA-N
MW281.72 g/mol
LogP1.76
Rot. Bonds2

About 2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]acetonitrile

2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]acetonitrile (PubChem CID 60970274) has the molecular formula C13H13ClFN3O and a molecular weight of 281.72 g/mol. Its IUPAC name is 2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]acetonitrile
PubChem CID60970274
Molecular FormulaC13H13ClFN3O
Molecular Weight281.72 g/mol
Exact Mass281.07
IUPAC Name2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(C(=O)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C13H13ClFN3O/c14-10-1-2-12(15)11(9-10)13(19)18-7-5-17(4-3-16)6-8-18/h1-2,9H,4-8H2
InChIKeyDKEKNPSZJLEAMA-UHFFFAOYSA-N
XLogP1.76
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.72
LogP ≤ 51.76
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-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]acetonitrile
CID 62647514
(5-chloro-2-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 60675583
2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]acetonitrile
CID 28705338
2-[4-(2-chlorobenzoyl)piperazin-1-yl]acetonitrile
CID 28705329
(5-chloro-2-fluorophenyl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95351618
2-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]acetonitrile
CID 62647685
2-[4-(4-chloropyridine-2-carbonyl)piperazin-1-yl]acetonitrile
CID 103714855
azepan-1-yl-(5-chloro-2-fluorophenyl)methanone
CID 60675642
2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetonitrile
CID 28705306
(5-chloro-2-fluorophenyl)-piperazin-1-ylmethanone
CID 16769233
2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 47280720
[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78850151

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]acetonitrile (CID 60970274) is 2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]acetonitrile is N#CCN1CCN(C(=O)c2cc(Cl)ccc2F)CC1.
What is the InChIKey of 2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]acetonitrile?
The InChIKey is DKEKNPSZJLEAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O/c14-10-1-2-12(15)11(9-10)13(19)18-7-5-17(4-3-16)6-8-18/h1-2,9H,4-8H2.
What are the key properties of 2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]acetonitrile?
2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]acetonitrile has a molecular weight of 281.72 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 60970274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).