2-[4-(2,3-difluorobenzoyl)piperazin-1-yl]butanenitrile

C15H17F2N3O — CID 63337429

IUPAC2-[4-(2,3-difluorobenzoyl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(C(=O)c2cccc(F)c2F)CC1
InChIInChI=1S/C15H17F2N3O/c1-2-11(10-18)19-6-8-20(9-7-19)15(21)12-4-3-5-13(16)14(12)17/h3-5,11H,2,6-9H2,1H3
InChIKeyQKZCKDCXKMFFRZ-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.02
Rot. Bonds3

About 2-[4-(2,3-difluorobenzoyl)piperazin-1-yl]butanenitrile

2-[4-(2,3-difluorobenzoyl)piperazin-1-yl]butanenitrile (PubChem CID 63337429) has the molecular formula C15H17F2N3O and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-[4-(2,3-difluorobenzoyl)piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name2-[4-(2,3-difluorobenzoyl)piperazin-1-yl]butanenitrile
PubChem CID63337429
Molecular FormulaC15H17F2N3O
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name2-[4-(2,3-difluorobenzoyl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(C(=O)c2cccc(F)c2F)CC1
InChIInChI=1S/C15H17F2N3O/c1-2-11(10-18)19-6-8-20(9-7-19)15(21)12-4-3-5-13(16)14(12)17/h3-5,11H,2,6-9H2,1H3
InChIKeyQKZCKDCXKMFFRZ-UHFFFAOYSA-N
XLogP2.02
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2-bromo-6-fluorobenzoyl)piperazin-1-yl]butanenitrile
CID 114559213
2-[4-(2-hydroxy-3-methylbenzoyl)piperazin-1-yl]butanenitrile
CID 63337733
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-benzoylpiperazin-1-yl)butanenitrile
CID 63337423
2-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]butanenitrile
CID 63337858
2-[4-(3-bromobenzoyl)piperazin-1-yl]butanenitrile
CID 63337687
2-[4-(2-chloro-5-hydroxybenzoyl)piperazin-1-yl]butanenitrile
CID 106501009
2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]butanenitrile
CID 114369478
cyclopropyl-[4-(2,3-difluorobenzoyl)piperazin-1-yl]methanone
CID 62648905
2-[4-(pyridine-3-carbonyl)piperazin-1-yl]butanenitrile
CID 63337295
(2-amino-3-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 62775760

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-difluorobenzoyl)piperazin-1-yl]butanenitrile?
The IUPAC name of 2-[4-(2,3-difluorobenzoyl)piperazin-1-yl]butanenitrile (CID 63337429) is 2-[4-(2,3-difluorobenzoyl)piperazin-1-yl]butanenitrile.
What is the SMILES notation for 2-[4-(2,3-difluorobenzoyl)piperazin-1-yl]butanenitrile?
The canonical SMILES for 2-[4-(2,3-difluorobenzoyl)piperazin-1-yl]butanenitrile is CCC(C#N)N1CCN(C(=O)c2cccc(F)c2F)CC1.
What is the InChIKey of 2-[4-(2,3-difluorobenzoyl)piperazin-1-yl]butanenitrile?
The InChIKey is QKZCKDCXKMFFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3O/c1-2-11(10-18)19-6-8-20(9-7-19)15(21)12-4-3-5-13(16)14(12)17/h3-5,11H,2,6-9H2,1H3.
What are the key properties of 2-[4-(2,3-difluorobenzoyl)piperazin-1-yl]butanenitrile?
2-[4-(2,3-difluorobenzoyl)piperazin-1-yl]butanenitrile has a molecular weight of 293.32 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-difluorobenzoyl)piperazin-1-yl]butanenitrile is sourced from PubChem (CID 63337429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).