1-(2-chloro-6-fluorobenzoyl)piperazine-2-carbonitrile

C12H11ClFN3O — CID 79085482

IUPAC1-(2-chloro-6-fluorobenzoyl)piperazine-2-carbonitrile
SMILESN#CC1CNCCN1C(=O)c1c(F)cccc1Cl
InChIInChI=1S/C12H11ClFN3O/c13-9-2-1-3-10(14)11(9)12(18)17-5-4-16-7-8(17)6-15/h1-3,8,16H,4-5,7H2
InChIKeyZQHOHCOZRLRCIL-UHFFFAOYSA-N
MW267.69 g/mol
LogP1.42
Rot. Bonds1

About 1-(2-chloro-6-fluorobenzoyl)piperazine-2-carbonitrile

1-(2-chloro-6-fluorobenzoyl)piperazine-2-carbonitrile (PubChem CID 79085482) has the molecular formula C12H11ClFN3O and a molecular weight of 267.69 g/mol. Its IUPAC name is 1-(2-chloro-6-fluorobenzoyl)piperazine-2-carbonitrile.

Molecular Properties

Compound Name1-(2-chloro-6-fluorobenzoyl)piperazine-2-carbonitrile
PubChem CID79085482
Molecular FormulaC12H11ClFN3O
Molecular Weight267.69 g/mol
Exact Mass267.06
IUPAC Name1-(2-chloro-6-fluorobenzoyl)piperazine-2-carbonitrile
SMILESN#CC1CNCCN1C(=O)c1c(F)cccc1Cl
InChIInChI=1S/C12H11ClFN3O/c13-9-2-1-3-10(14)11(9)12(18)17-5-4-16-7-8(17)6-15/h1-3,8,16H,4-5,7H2
InChIKeyZQHOHCOZRLRCIL-UHFFFAOYSA-N
XLogP1.42
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.69
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-fluorobenzoyl)piperazine-2-carbonitrile?
The IUPAC name of 1-(2-chloro-6-fluorobenzoyl)piperazine-2-carbonitrile (CID 79085482) is 1-(2-chloro-6-fluorobenzoyl)piperazine-2-carbonitrile.
What is the SMILES notation for 1-(2-chloro-6-fluorobenzoyl)piperazine-2-carbonitrile?
The canonical SMILES for 1-(2-chloro-6-fluorobenzoyl)piperazine-2-carbonitrile is N#CC1CNCCN1C(=O)c1c(F)cccc1Cl.
What is the InChIKey of 1-(2-chloro-6-fluorobenzoyl)piperazine-2-carbonitrile?
The InChIKey is ZQHOHCOZRLRCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN3O/c13-9-2-1-3-10(14)11(9)12(18)17-5-4-16-7-8(17)6-15/h1-3,8,16H,4-5,7H2.
What are the key properties of 1-(2-chloro-6-fluorobenzoyl)piperazine-2-carbonitrile?
1-(2-chloro-6-fluorobenzoyl)piperazine-2-carbonitrile has a molecular weight of 267.69 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-fluorobenzoyl)piperazine-2-carbonitrile is sourced from PubChem (CID 79085482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).