2-fluoro-6-[4-(5-hydroxypentyl)piperazin-1-yl]benzonitrile

C16H22FN3O — CID 110923709

IUPAC2-fluoro-6-[4-(5-hydroxypentyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1c(F)cccc1N1CCN(CCCCCO)CC1
InChIInChI=1S/C16H22FN3O/c17-15-5-4-6-16(14(15)13-18)20-10-8-19(9-11-20)7-2-1-3-12-21/h4-6,21H,1-3,7-12H2
InChIKeyXVWBHMRFUMVDLT-UHFFFAOYSA-N
MW291.37 g/mol
LogP1.98
Rot. Bonds6

About 2-fluoro-6-[4-(5-hydroxypentyl)piperazin-1-yl]benzonitrile

2-fluoro-6-[4-(5-hydroxypentyl)piperazin-1-yl]benzonitrile (PubChem CID 110923709) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is 2-fluoro-6-[4-(5-hydroxypentyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[4-(5-hydroxypentyl)piperazin-1-yl]benzonitrile
PubChem CID110923709
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC Name2-fluoro-6-[4-(5-hydroxypentyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1c(F)cccc1N1CCN(CCCCCO)CC1
InChIInChI=1S/C16H22FN3O/c17-15-5-4-6-16(14(15)13-18)20-10-8-19(9-11-20)7-2-1-3-12-21/h4-6,21H,1-3,7-12H2
InChIKeyXVWBHMRFUMVDLT-UHFFFAOYSA-N
XLogP1.98
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-carbamoyl-2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]acetamide
CID 37121528
2-fluoro-6-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]benzonitrile
CID 9025171
2-fluoro-6-(4-methyl-1,4-diazepan-1-yl)benzonitrile
CID 47114120
2-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-6-fluorobenzonitrile
CID 51245848
2-fluoro-6-[4-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]piperazin-1-yl]benzonitrile
CID 37122747
2-[4-[2-(1-ethylpyrazol-4-yl)ethyl]piperazin-1-yl]-6-fluorobenzonitrile
CID 122133310
6-[4-(2-fluorophenyl)piperazin-1-yl]hexan-1-amine
CID 60918157
2-fluoro-6-piperazin-1-ylbenzonitrile;hydrochloride
CID 42935470
4-[[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]amino]butanoic acid
CID 122021566
tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate
CID 51111672
2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-methyl-N-(3-phenoxypropyl)acetamide
CID 60508939
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-6-fluorobenzonitrile
CID 9024869

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[4-(5-hydroxypentyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-6-[4-(5-hydroxypentyl)piperazin-1-yl]benzonitrile (CID 110923709) is 2-fluoro-6-[4-(5-hydroxypentyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[4-(5-hydroxypentyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[4-(5-hydroxypentyl)piperazin-1-yl]benzonitrile is N#Cc1c(F)cccc1N1CCN(CCCCCO)CC1.
What is the InChIKey of 2-fluoro-6-[4-(5-hydroxypentyl)piperazin-1-yl]benzonitrile?
The InChIKey is XVWBHMRFUMVDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O/c17-15-5-4-6-16(14(15)13-18)20-10-8-19(9-11-20)7-2-1-3-12-21/h4-6,21H,1-3,7-12H2.
What are the key properties of 2-fluoro-6-[4-(5-hydroxypentyl)piperazin-1-yl]benzonitrile?
2-fluoro-6-[4-(5-hydroxypentyl)piperazin-1-yl]benzonitrile has a molecular weight of 291.37 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[4-(5-hydroxypentyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 110923709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).