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

C14H15BrFN3O — CID 114559212

IUPAC2-[4-(2-bromo-6-fluorobenzoyl)piperazin-1-yl]propanenitrile
SMILESCC(C#N)N1CCN(C(=O)c2c(F)cccc2Br)CC1
InChIInChI=1S/C14H15BrFN3O/c1-10(9-17)18-5-7-19(8-6-18)14(20)13-11(15)3-2-4-12(13)16/h2-4,10H,5-8H2,1H3
InChIKeyUJDSGGGRTOIYSM-UHFFFAOYSA-N
MW340.20 g/mol
LogP2.26
Rot. Bonds2

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

2-[4-(2-bromo-6-fluorobenzoyl)piperazin-1-yl]propanenitrile (PubChem CID 114559212) has the molecular formula C14H15BrFN3O and a molecular weight of 340.20 g/mol. Its IUPAC name is 2-[4-(2-bromo-6-fluorobenzoyl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-[4-(2-bromo-6-fluorobenzoyl)piperazin-1-yl]propanenitrile
PubChem CID114559212
Molecular FormulaC14H15BrFN3O
Molecular Weight340.20 g/mol
Exact Mass339.04
IUPAC Name2-[4-(2-bromo-6-fluorobenzoyl)piperazin-1-yl]propanenitrile
SMILESCC(C#N)N1CCN(C(=O)c2c(F)cccc2Br)CC1
InChIInChI=1S/C14H15BrFN3O/c1-10(9-17)18-5-7-19(8-6-18)14(20)13-11(15)3-2-4-12(13)16/h2-4,10H,5-8H2,1H3
InChIKeyUJDSGGGRTOIYSM-UHFFFAOYSA-N
XLogP2.26
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.20
LogP ≤ 52.26
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-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]propanenitrile
CID 63337633
2-[4-(2-bromo-4-fluorobenzoyl)piperazin-1-yl]propanenitrile
CID 63337718
(2-bromo-6-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 113250757
(2-bromo-6-fluorophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone
CID 114560996
(2-bromo-6-fluorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 113257009
2-[4-(2-hydroxybenzoyl)piperazin-1-yl]propanenitrile
CID 63337799
4-(2-bromo-6-fluorobenzoyl)piperazine-1-sulfonamide
CID 115678904
(2-bromo-6-fluorophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 113251014
[4-(1-aminopropan-2-yl)piperazin-1-yl]-(2,6-difluorophenyl)methanone
CID 63337395
2-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]propanenitrile
CID 63337547
2-[4-(4-ethylbenzoyl)piperazin-1-yl]propanenitrile
CID 63337287

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bromo-6-fluorobenzoyl)piperazin-1-yl]propanenitrile?
The IUPAC name of 2-[4-(2-bromo-6-fluorobenzoyl)piperazin-1-yl]propanenitrile (CID 114559212) is 2-[4-(2-bromo-6-fluorobenzoyl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-[4-(2-bromo-6-fluorobenzoyl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 2-[4-(2-bromo-6-fluorobenzoyl)piperazin-1-yl]propanenitrile is CC(C#N)N1CCN(C(=O)c2c(F)cccc2Br)CC1.
What is the InChIKey of 2-[4-(2-bromo-6-fluorobenzoyl)piperazin-1-yl]propanenitrile?
The InChIKey is UJDSGGGRTOIYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFN3O/c1-10(9-17)18-5-7-19(8-6-18)14(20)13-11(15)3-2-4-12(13)16/h2-4,10H,5-8H2,1H3.
What are the key properties of 2-[4-(2-bromo-6-fluorobenzoyl)piperazin-1-yl]propanenitrile?
2-[4-(2-bromo-6-fluorobenzoyl)piperazin-1-yl]propanenitrile has a molecular weight of 340.20 g/mol, XLogP of 2.26, 2 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]propanenitrile is sourced from PubChem (CID 114559212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).