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

C15H17ClFN3O — CID 82876167

IUPAC2-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)N1CCN(C(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C15H17ClFN3O/c1-15(2,10-18)20-7-5-19(6-8-20)14(21)11-3-4-13(17)12(16)9-11/h3-4,9H,5-8H2,1-2H3
InChIKeyGVGVLOBUSAVEJV-UHFFFAOYSA-N
MW309.77 g/mol
LogP2.54
Rot. Bonds2

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

2-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile (PubChem CID 82876167) has the molecular formula C15H17ClFN3O and a molecular weight of 309.77 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile
PubChem CID82876167
Molecular FormulaC15H17ClFN3O
Molecular Weight309.77 g/mol
Exact Mass309.10
IUPAC Name2-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)N1CCN(C(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C15H17ClFN3O/c1-15(2,10-18)20-7-5-19(6-8-20)14(21)11-3-4-13(17)12(16)9-11/h3-4,9H,5-8H2,1-2H3
InChIKeyGVGVLOBUSAVEJV-UHFFFAOYSA-N
XLogP2.54
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]-2-methylpropanenitrile
CID 107728338
2-[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile
CID 81265400
2-[4-(4-bromo-2-chlorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile
CID 63337440
2-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]-2-methylpropanenitrile
CID 107014819
4-(3-chloro-4-fluorobenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide
CID 110813653
2-methyl-2-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]propanenitrile
CID 60692955
[4-(3-chloro-4-fluorobenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110808597
(2R)-2-[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]-2-hydroxyacetonitrile
CID 129384140
2-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropanenitrile
CID 60693017
2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]-2-methylpropanenitrile
CID 66462416
4-(3-chloro-4-fluorobenzoyl)morpholine-2-carbonitrile
CID 81435497
(3-chloro-4-fluorophenyl)-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 10755891

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile (CID 82876167) is 2-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile is CC(C)(C#N)N1CCN(C(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 2-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile?
The InChIKey is GVGVLOBUSAVEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN3O/c1-15(2,10-18)20-7-5-19(6-8-20)14(21)11-3-4-13(17)12(16)9-11/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 2-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile?
2-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile has a molecular weight of 309.77 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 82876167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).