2-[4-(2-bromo-6-fluorobenzoyl)piperazin-1-yl]butanenitrile

C15H17BrFN3O — CID 114559213

IUPAC2-[4-(2-bromo-6-fluorobenzoyl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(C(=O)c2c(F)cccc2Br)CC1
InChIInChI=1S/C15H17BrFN3O/c1-2-11(10-18)19-6-8-20(9-7-19)15(21)14-12(16)4-3-5-13(14)17/h3-5,11H,2,6-9H2,1H3
InChIKeySXBKLBSFFBPSTJ-UHFFFAOYSA-N
MW354.22 g/mol
LogP2.65
Rot. Bonds3

About 2-[4-(2-bromo-6-fluorobenzoyl)piperazin-1-yl]butanenitrile

2-[4-(2-bromo-6-fluorobenzoyl)piperazin-1-yl]butanenitrile (PubChem CID 114559213) has the molecular formula C15H17BrFN3O and a molecular weight of 354.22 g/mol. Its IUPAC name is 2-[4-(2-bromo-6-fluorobenzoyl)piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name2-[4-(2-bromo-6-fluorobenzoyl)piperazin-1-yl]butanenitrile
PubChem CID114559213
Molecular FormulaC15H17BrFN3O
Molecular Weight354.22 g/mol
Exact Mass353.05
IUPAC Name2-[4-(2-bromo-6-fluorobenzoyl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(C(=O)c2c(F)cccc2Br)CC1
InChIInChI=1S/C15H17BrFN3O/c1-2-11(10-18)19-6-8-20(9-7-19)15(21)14-12(16)4-3-5-13(14)17/h3-5,11H,2,6-9H2,1H3
InChIKeySXBKLBSFFBPSTJ-UHFFFAOYSA-N
XLogP2.65
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2-bromo-6-fluorobenzoyl)piperazin-1-yl]propanenitrile
CID 114559212
2-[4-(2,3-difluorobenzoyl)piperazin-1-yl]butanenitrile
CID 63337429
2-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]butanenitrile
CID 63337858
2-[4-(3-bromobenzoyl)piperazin-1-yl]butanenitrile
CID 63337687
(2-bromo-6-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 113250757
2-(4-benzoylpiperazin-1-yl)butanenitrile
CID 63337423
2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]butanenitrile
CID 114369478
2-[4-(2-hydroxy-3-methylbenzoyl)piperazin-1-yl]butanenitrile
CID 63337733
(2-bromo-6-fluorophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone
CID 114560996
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-(5-chlorofuran-2-carbonyl)piperazin-1-yl]butanenitrile
CID 106684825

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bromo-6-fluorobenzoyl)piperazin-1-yl]butanenitrile?
The IUPAC name of 2-[4-(2-bromo-6-fluorobenzoyl)piperazin-1-yl]butanenitrile (CID 114559213) is 2-[4-(2-bromo-6-fluorobenzoyl)piperazin-1-yl]butanenitrile.
What is the SMILES notation for 2-[4-(2-bromo-6-fluorobenzoyl)piperazin-1-yl]butanenitrile?
The canonical SMILES for 2-[4-(2-bromo-6-fluorobenzoyl)piperazin-1-yl]butanenitrile is CCC(C#N)N1CCN(C(=O)c2c(F)cccc2Br)CC1.
What is the InChIKey of 2-[4-(2-bromo-6-fluorobenzoyl)piperazin-1-yl]butanenitrile?
The InChIKey is SXBKLBSFFBPSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFN3O/c1-2-11(10-18)19-6-8-20(9-7-19)15(21)14-12(16)4-3-5-13(14)17/h3-5,11H,2,6-9H2,1H3.
What are the key properties of 2-[4-(2-bromo-6-fluorobenzoyl)piperazin-1-yl]butanenitrile?
2-[4-(2-bromo-6-fluorobenzoyl)piperazin-1-yl]butanenitrile has a molecular weight of 354.22 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bromo-6-fluorobenzoyl)piperazin-1-yl]butanenitrile is sourced from PubChem (CID 114559213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).