2-fluoro-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzonitrile

C16H22FN3 — CID 103886041

IUPAC2-fluoro-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzonitrile
SMILESCC(C)CN1CCN(Cc2cccc(C#N)c2F)CC1
InChIInChI=1S/C16H22FN3/c1-13(2)11-19-6-8-20(9-7-19)12-15-5-3-4-14(10-18)16(15)17/h3-5,13H,6-9,11-12H2,1-2H3
InChIKeyNZTDLKZAOYXNJV-UHFFFAOYSA-N
MW275.37 g/mol
LogP2.47
Rot. Bonds4

About 2-fluoro-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzonitrile

2-fluoro-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzonitrile (PubChem CID 103886041) has the molecular formula C16H22FN3 and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-fluoro-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzonitrile
PubChem CID103886041
Molecular FormulaC16H22FN3
Molecular Weight275.37 g/mol
Exact Mass275.18
IUPAC Name2-fluoro-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzonitrile
SMILESCC(C)CN1CCN(Cc2cccc(C#N)c2F)CC1
InChIInChI=1S/C16H22FN3/c1-13(2)11-19-6-8-20(9-7-19)12-15-5-3-4-14(10-18)16(15)17/h3-5,13H,6-9,11-12H2,1-2H3
InChIKeyNZTDLKZAOYXNJV-UHFFFAOYSA-N
XLogP2.47
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 103912370
2-fluoro-3-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]benzonitrile
CID 107119035
2-[[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile
CID 95344633
3-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-2-fluorobenzonitrile
CID 107114952
3-[(4-ethylazepan-1-yl)methyl]-2-fluorobenzonitrile
CID 103912239
2-(aziridin-1-ylmethyl)benzonitrile
CID 102051024
2-fluoro-3-[(3-methoxypiperidin-1-yl)methyl]benzonitrile
CID 103912132
3-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-2-fluorobenzonitrile
CID 103912112
3-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-2-fluorobenzonitrile
CID 107115073
3-[(butan-2-ylamino)methyl]-2-fluorobenzonitrile
CID 107114325
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-2-fluorobenzonitrile
CID 103912005
3-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-2-fluorobenzonitrile
CID 146125489

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-fluoro-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzonitrile (CID 103886041) is 2-fluoro-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzonitrile is CC(C)CN1CCN(Cc2cccc(C#N)c2F)CC1.
What is the InChIKey of 2-fluoro-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzonitrile?
The InChIKey is NZTDLKZAOYXNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3/c1-13(2)11-19-6-8-20(9-7-19)12-15-5-3-4-14(10-18)16(15)17/h3-5,13H,6-9,11-12H2,1-2H3.
What are the key properties of 2-fluoro-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzonitrile?
2-fluoro-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzonitrile has a molecular weight of 275.37 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 103886041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).