2-[4-(3-fluorobenzoyl)piperazin-1-yl]pentanenitrile

C16H20FN3O — CID 63337908

IUPAC2-[4-(3-fluorobenzoyl)piperazin-1-yl]pentanenitrile
SMILESCCCC(C#N)N1CCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C16H20FN3O/c1-2-4-15(12-18)19-7-9-20(10-8-19)16(21)13-5-3-6-14(17)11-13/h3,5-6,11,15H,2,4,7-10H2,1H3
InChIKeyIKWVAZKGFYFRIZ-UHFFFAOYSA-N
MW289.35 g/mol
LogP2.28
Rot. Bonds4

About 2-[4-(3-fluorobenzoyl)piperazin-1-yl]pentanenitrile

2-[4-(3-fluorobenzoyl)piperazin-1-yl]pentanenitrile (PubChem CID 63337908) has the molecular formula C16H20FN3O and a molecular weight of 289.35 g/mol. Its IUPAC name is 2-[4-(3-fluorobenzoyl)piperazin-1-yl]pentanenitrile.

Molecular Properties

Compound Name2-[4-(3-fluorobenzoyl)piperazin-1-yl]pentanenitrile
PubChem CID63337908
Molecular FormulaC16H20FN3O
Molecular Weight289.35 g/mol
Exact Mass289.16
IUPAC Name2-[4-(3-fluorobenzoyl)piperazin-1-yl]pentanenitrile
SMILESCCCC(C#N)N1CCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C16H20FN3O/c1-2-4-15(12-18)19-7-9-20(10-8-19)16(21)13-5-3-6-14(17)11-13/h3,5-6,11,15H,2,4,7-10H2,1H3
InChIKeyIKWVAZKGFYFRIZ-UHFFFAOYSA-N
XLogP2.28
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(5-fluoropyridine-3-carbonyl)piperazin-1-yl]pentanenitrile
CID 104785831
2-[4-(3-bromobenzoyl)piperazin-1-yl]butanenitrile
CID 63337687
(2R)-2-[4-(3-fluorobenzoyl)piperazin-1-yl]butanoic acid
CID 129401472
2-[4-(5-methylfuran-3-carbonyl)piperazin-1-yl]pentanenitrile
CID 114820632
2-(4-benzoylpiperazin-1-yl)butanenitrile
CID 63337423
2-[4-(6-methylpyridine-2-carbonyl)piperazin-1-yl]pentanenitrile
CID 63337910
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 119710242
2-[4-(2-bromo-6-fluorobenzoyl)piperazin-1-yl]butanenitrile
CID 114559213
2-[4-(5-fluoro-2-hydroxybenzoyl)piperazin-1-yl]butanenitrile
CID 115298698
2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]butanenitrile
CID 63337775
2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetonitrile
CID 78860879

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluorobenzoyl)piperazin-1-yl]pentanenitrile?
The IUPAC name of 2-[4-(3-fluorobenzoyl)piperazin-1-yl]pentanenitrile (CID 63337908) is 2-[4-(3-fluorobenzoyl)piperazin-1-yl]pentanenitrile.
What is the SMILES notation for 2-[4-(3-fluorobenzoyl)piperazin-1-yl]pentanenitrile?
The canonical SMILES for 2-[4-(3-fluorobenzoyl)piperazin-1-yl]pentanenitrile is CCCC(C#N)N1CCN(C(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 2-[4-(3-fluorobenzoyl)piperazin-1-yl]pentanenitrile?
The InChIKey is IKWVAZKGFYFRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O/c1-2-4-15(12-18)19-7-9-20(10-8-19)16(21)13-5-3-6-14(17)11-13/h3,5-6,11,15H,2,4,7-10H2,1H3.
What are the key properties of 2-[4-(3-fluorobenzoyl)piperazin-1-yl]pentanenitrile?
2-[4-(3-fluorobenzoyl)piperazin-1-yl]pentanenitrile has a molecular weight of 289.35 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluorobenzoyl)piperazin-1-yl]pentanenitrile is sourced from PubChem (CID 63337908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).