2-fluoro-6-piperazin-1-ylbenzonitrile;hydrochloride

C11H13ClFN3 — CID 42935470

IUPAC2-fluoro-6-piperazin-1-ylbenzonitrile;hydrochloride
SMILESCl.N#Cc1c(F)cccc1N1CCNCC1
InChIInChI=1S/C11H12FN3.ClH/c12-10-2-1-3-11(9(10)8-13)15-6-4-14-5-7-15;/h1-3,14H,4-7H2;1H
InChIKeyKVPRAWBLGRTSHW-UHFFFAOYSA-N
MW241.70 g/mol
LogP1.53
Rot. Bonds1

About 2-fluoro-6-piperazin-1-ylbenzonitrile;hydrochloride

2-fluoro-6-piperazin-1-ylbenzonitrile;hydrochloride (PubChem CID 42935470) has the molecular formula C11H13ClFN3 and a molecular weight of 241.70 g/mol. Its IUPAC name is 2-fluoro-6-piperazin-1-ylbenzonitrile;hydrochloride.

Molecular Properties

Compound Name2-fluoro-6-piperazin-1-ylbenzonitrile;hydrochloride
PubChem CID42935470
Molecular FormulaC11H13ClFN3
Molecular Weight241.70 g/mol
Exact Mass241.08
IUPAC Name2-fluoro-6-piperazin-1-ylbenzonitrile;hydrochloride
SMILESCl.N#Cc1c(F)cccc1N1CCNCC1
InChIInChI=1S/C11H12FN3.ClH/c12-10-2-1-3-11(9(10)8-13)15-6-4-14-5-7-15;/h1-3,14H,4-7H2;1H
InChIKeyKVPRAWBLGRTSHW-UHFFFAOYSA-N
XLogP1.53
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.70
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(8-azaspiro[4.5]decan-8-yl)-6-fluorobenzonitrile
CID 78997474
2-cyclopropyl-6-piperazin-1-ylbenzonitrile
CID 176886645
2-[4-(dimethylamino)piperidin-1-yl]-6-fluorobenzonitrile
CID 78916048
2-fluoro-6-(4-methyl-1,4-diazepan-1-yl)benzonitrile
CID 47114120
2-(3,5-dioxopiperazin-1-yl)-6-fluorobenzonitrile
CID 79512638
1-(2,3-difluorophenyl)-1,4-diazepane;dihydrochloride
CID 119057105
2-fluoro-6-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 9025126
2-piperazin-1-yl-6-propan-2-yloxybenzonitrile
CID 69143799
2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-6-fluorobenzonitrile
CID 9025341
2-fluoro-6-[4-[(2S)-1-methoxypropan-2-yl]piperazin-1-yl]benzonitrile
CID 95339349
2-[(3R)-3-aminopyrrolidin-1-yl]-6-fluorobenzonitrile
CID 94340829
2-fluoro-6-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile
CID 166605489

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-piperazin-1-ylbenzonitrile;hydrochloride?
The IUPAC name of 2-fluoro-6-piperazin-1-ylbenzonitrile;hydrochloride (CID 42935470) is 2-fluoro-6-piperazin-1-ylbenzonitrile;hydrochloride.
What is the SMILES notation for 2-fluoro-6-piperazin-1-ylbenzonitrile;hydrochloride?
The canonical SMILES for 2-fluoro-6-piperazin-1-ylbenzonitrile;hydrochloride is Cl.N#Cc1c(F)cccc1N1CCNCC1.
What is the InChIKey of 2-fluoro-6-piperazin-1-ylbenzonitrile;hydrochloride?
The InChIKey is KVPRAWBLGRTSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3.ClH/c12-10-2-1-3-11(9(10)8-13)15-6-4-14-5-7-15;/h1-3,14H,4-7H2;1H.
What are the key properties of 2-fluoro-6-piperazin-1-ylbenzonitrile;hydrochloride?
2-fluoro-6-piperazin-1-ylbenzonitrile;hydrochloride has a molecular weight of 241.70 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-piperazin-1-ylbenzonitrile;hydrochloride is sourced from PubChem (CID 42935470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).