2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]propanenitrile

C14H15BrFN3O — CID 63337633

IUPAC2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]propanenitrile
SMILESCC(C#N)N1CCN(C(=O)c2cc(Br)ccc2F)CC1
InChIInChI=1S/C14H15BrFN3O/c1-10(9-17)18-4-6-19(7-5-18)14(20)12-8-11(15)2-3-13(12)16/h2-3,8,10H,4-7H2,1H3
InChIKeyFPVNIELMUVKHPU-UHFFFAOYSA-N
MW340.20 g/mol
LogP2.26
Rot. Bonds2

About 2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]propanenitrile

2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]propanenitrile (PubChem CID 63337633) has the molecular formula C14H15BrFN3O and a molecular weight of 340.20 g/mol. Its IUPAC name is 2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]propanenitrile
PubChem CID63337633
Molecular FormulaC14H15BrFN3O
Molecular Weight340.20 g/mol
Exact Mass339.04
IUPAC Name2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]propanenitrile
SMILESCC(C#N)N1CCN(C(=O)c2cc(Br)ccc2F)CC1
InChIInChI=1S/C14H15BrFN3O/c1-10(9-17)18-4-6-19(7-5-18)14(20)12-8-11(15)2-3-13(12)16/h2-3,8,10H,4-7H2,1H3
InChIKeyFPVNIELMUVKHPU-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-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]propanoic acid
CID 62317604
2-[4-(2-bromo-4-fluorobenzoyl)piperazin-1-yl]propanenitrile
CID 63337718
2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]-N-cyclopropylpropanamide
CID 51299634
2-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]propanenitrile
CID 63337547
(5-bromo-2-fluorophenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 113241723
2-[4-(4-chloro-2-hydroxybenzoyl)piperazin-1-yl]propanenitrile
CID 63337723
2-[4-(2-bromo-6-fluorobenzoyl)piperazin-1-yl]propanenitrile
CID 114559212
azocan-1-yl-(5-bromo-2-fluorophenyl)methanone
CID 28801538
(4-bromo-2-fluorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 43420911
(2R)-2-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]-3-methylbutanenitrile
CID 95151671
2-[4-(2-hydroxybenzoyl)piperazin-1-yl]propanenitrile
CID 63337799
2-[4-(2,4-dihydroxybenzoyl)piperazin-1-yl]propanenitrile
CID 107722008

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]propanenitrile?
The IUPAC name of 2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]propanenitrile (CID 63337633) is 2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]propanenitrile is CC(C#N)N1CCN(C(=O)c2cc(Br)ccc2F)CC1.
What is the InChIKey of 2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]propanenitrile?
The InChIKey is FPVNIELMUVKHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFN3O/c1-10(9-17)18-4-6-19(7-5-18)14(20)12-8-11(15)2-3-13(12)16/h2-3,8,10H,4-7H2,1H3.
What are the key properties of 2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]propanenitrile?
2-[4-(5-bromo-2-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-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 63337633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).