2-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-5-fluorobenzonitrile

C18H14Cl2FN3O — CID 133318009

IUPAC2-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1N1CCN(C(=O)c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C18H14Cl2FN3O/c19-15-3-1-2-14(17(15)20)18(25)24-8-6-23(7-9-24)16-5-4-13(21)10-12(16)11-22/h1-5,10H,6-9H2
InChIKeyKPXKXWSIOBPVMN-UHFFFAOYSA-N
MW378.23 g/mol
LogP3.97
Rot. Bonds2

About 2-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-5-fluorobenzonitrile

2-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-5-fluorobenzonitrile (PubChem CID 133318009) has the molecular formula C18H14Cl2FN3O and a molecular weight of 378.23 g/mol. Its IUPAC name is 2-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-5-fluorobenzonitrile
PubChem CID133318009
Molecular FormulaC18H14Cl2FN3O
Molecular Weight378.23 g/mol
Exact Mass377.05
IUPAC Name2-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1N1CCN(C(=O)c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C18H14Cl2FN3O/c19-15-3-1-2-14(17(15)20)18(25)24-8-6-23(7-9-24)16-5-4-13(21)10-12(16)11-22/h1-5,10H,6-9H2
InChIKeyKPXKXWSIOBPVMN-UHFFFAOYSA-N
XLogP3.97
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-acetylpiperazin-1-yl)-5-fluorobenzonitrile
CID 63669542
(2,3-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87029905
5-chloro-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 133285774
2-(4-acetyl-1,4-diazepan-1-yl)-5-fluorobenzonitrile
CID 63669215
5-fluoro-2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]benzonitrile
CID 71996595
(2,3-dichlorophenyl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19291232
(2,3-dichlorophenyl)-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]methanone
CID 133371366
2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-6-fluorobenzonitrile
CID 33284080
5-fluoro-2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]benzonitrile
CID 84596123
2-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 113080805
1-(2,3-dichlorobenzoyl)piperidine-4-carbonitrile
CID 49064699
2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-5-fluorobenzonitrile
CID 133355102

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-5-fluorobenzonitrile?
The IUPAC name of 2-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-5-fluorobenzonitrile (CID 133318009) is 2-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-5-fluorobenzonitrile?
The canonical SMILES for 2-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-5-fluorobenzonitrile is N#Cc1cc(F)ccc1N1CCN(C(=O)c2cccc(Cl)c2Cl)CC1.
What is the InChIKey of 2-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-5-fluorobenzonitrile?
The InChIKey is KPXKXWSIOBPVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2FN3O/c19-15-3-1-2-14(17(15)20)18(25)24-8-6-23(7-9-24)16-5-4-13(21)10-12(16)11-22/h1-5,10H,6-9H2.
What are the key properties of 2-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-5-fluorobenzonitrile?
2-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-5-fluorobenzonitrile has a molecular weight of 378.23 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 133318009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).