2-chloro-5-fluoro-4-piperazin-1-ylbenzonitrile

C11H11ClFN3 — CID 1077631

IUPAC2-chloro-5-fluoro-4-piperazin-1-ylbenzonitrile
SMILESN#Cc1cc(F)c(N2CCNCC2)cc1Cl
InChIInChI=1S/C11H11ClFN3/c12-9-6-11(10(13)5-8(9)7-14)16-3-1-15-2-4-16/h5-6,15H,1-4H2
InChIKeyCAIIXUNQAOJWCW-UHFFFAOYSA-N
MW239.68 g/mol
LogP1.76
Rot. Bonds1

About 2-chloro-5-fluoro-4-piperazin-1-ylbenzonitrile

2-chloro-5-fluoro-4-piperazin-1-ylbenzonitrile (PubChem CID 1077631) has the molecular formula C11H11ClFN3 and a molecular weight of 239.68 g/mol. Its IUPAC name is 2-chloro-5-fluoro-4-piperazin-1-ylbenzonitrile.

Molecular Properties

Compound Name2-chloro-5-fluoro-4-piperazin-1-ylbenzonitrile
PubChem CID1077631
Molecular FormulaC11H11ClFN3
Molecular Weight239.68 g/mol
Exact Mass239.06
IUPAC Name2-chloro-5-fluoro-4-piperazin-1-ylbenzonitrile
SMILESN#Cc1cc(F)c(N2CCNCC2)cc1Cl
InChIInChI=1S/C11H11ClFN3/c12-9-6-11(10(13)5-8(9)7-14)16-3-1-15-2-4-16/h5-6,15H,1-4H2
InChIKeyCAIIXUNQAOJWCW-UHFFFAOYSA-N
XLogP1.76
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.68
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Fluoro-4-piperazin-1-yl-benzonitrile
CID 596113
1-(4-Chloro-3-(trifluoromethyl)phenyl)piperazine
CID 2778137
6-azanyl-2-chloranyl-3-[(Z)-piperidin-3-ylidenemethyl]benzenecarbonitrile
CID 164890084
1-(3-Chloro-2-cyanophenyl)piperidine-4-carbonitrile
CID 2806147
3-Chloro-4-(piperazin-1-yl)benzonitrile
CID 19367113
2-Chloro-4-(methylamino)benzonitrile
CID 21029564
1-(3-Chloro-5-(trifluoromethyl)phenyl)piperazine
CID 22345195
2-Chloro-4-(ethylamino)benzonitrile
CID 43347965
2-Chloro-6-[3-(dimethylamino)propylamino]benzonitrile
CID 2804370
2-Chloro-5-fluoro-4-(4-methylpiperazin-1-yl)benzonitrile
CID 6486815
2-Chloro-5-fluoro-4-pyrrolidin-1-ylbenzonitrile
CID 6486817
2-[(3-Chloro-2-fluoroanilino)methyl]benzonitrile
CID 28879704

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-4-piperazin-1-ylbenzonitrile?
The IUPAC name of 2-chloro-5-fluoro-4-piperazin-1-ylbenzonitrile (CID 1077631) is 2-chloro-5-fluoro-4-piperazin-1-ylbenzonitrile.
What is the SMILES notation for 2-chloro-5-fluoro-4-piperazin-1-ylbenzonitrile?
The canonical SMILES for 2-chloro-5-fluoro-4-piperazin-1-ylbenzonitrile is N#Cc1cc(F)c(N2CCNCC2)cc1Cl.
What is the InChIKey of 2-chloro-5-fluoro-4-piperazin-1-ylbenzonitrile?
The InChIKey is CAIIXUNQAOJWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN3/c12-9-6-11(10(13)5-8(9)7-14)16-3-1-15-2-4-16/h5-6,15H,1-4H2.
What are the key properties of 2-chloro-5-fluoro-4-piperazin-1-ylbenzonitrile?
2-chloro-5-fluoro-4-piperazin-1-ylbenzonitrile has a molecular weight of 239.68 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-4-piperazin-1-ylbenzonitrile is sourced from PubChem (CID 1077631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).