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

C15H17ClFN3O — CID 81265400

IUPAC2-[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)N1CCN(C(=O)c2cccc(Cl)c2F)CC1
InChIInChI=1S/C15H17ClFN3O/c1-15(2,10-18)20-8-6-19(7-9-20)14(21)11-4-3-5-12(16)13(11)17/h3-5H,6-9H2,1-2H3
InChIKeyJTXRTBZSCOTDJD-UHFFFAOYSA-N
MW309.77 g/mol
LogP2.54
Rot. Bonds2

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

2-[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile (PubChem CID 81265400) has the molecular formula C15H17ClFN3O and a molecular weight of 309.77 g/mol. Its IUPAC name is 2-[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile
PubChem CID81265400
Molecular FormulaC15H17ClFN3O
Molecular Weight309.77 g/mol
Exact Mass309.10
IUPAC Name2-[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)N1CCN(C(=O)c2cccc(Cl)c2F)CC1
InChIInChI=1S/C15H17ClFN3O/c1-15(2,10-18)20-8-6-19(7-9-20)14(21)11-4-3-5-12(16)13(11)17/h3-5H,6-9H2,1-2H3
InChIKeyJTXRTBZSCOTDJD-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

azepan-1-yl-(3-chloro-2-fluorophenyl)methanone
CID 80949460
2-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile
CID 82876167
2-[4-(4-bromo-2-chlorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile
CID 63337440
2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]-2-methylpropanenitrile
CID 66462416
2-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]-2-methylpropanenitrile
CID 107014819
4-(3-chloro-2-fluorobenzoyl)piperazine-1-sulfonamide
CID 81004842
2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-methylpropanenitrile
CID 60693018
2-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropanenitrile
CID 60693017
(3-chloro-2-fluorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406728
3-[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]propanoic acid
CID 81265149
2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]-2-methylpropanenitrile
CID 107728338
(4-tert-butylpiperazin-1-yl)-(2-chloro-6-fluorophenyl)methanone
CID 113074834

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile (CID 81265400) is 2-[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile is CC(C)(C#N)N1CCN(C(=O)c2cccc(Cl)c2F)CC1.
What is the InChIKey of 2-[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile?
The InChIKey is JTXRTBZSCOTDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN3O/c1-15(2,10-18)20-8-6-19(7-9-20)14(21)11-4-3-5-12(16)13(11)17/h3-5H,6-9H2,1-2H3.
What are the key properties of 2-[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile?
2-[4-(3-chloro-2-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-2-fluorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 81265400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).