4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-fluorobenzonitrile

C15H21FN4 — CID 115367471

IUPAC4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-fluorobenzonitrile
SMILESCN(C)CCN1CCN(c2ccc(C#N)c(F)c2)CC1
InChIInChI=1S/C15H21FN4/c1-18(2)5-6-19-7-9-20(10-8-19)14-4-3-13(12-17)15(16)11-14/h3-4,11H,5-10H2,1-2H3
InChIKeyVQONEENIMVJDIW-UHFFFAOYSA-N
MW276.36 g/mol
LogP1.38
Rot. Bonds4

About 4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-fluorobenzonitrile

4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-fluorobenzonitrile (PubChem CID 115367471) has the molecular formula C15H21FN4 and a molecular weight of 276.36 g/mol. Its IUPAC name is 4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-fluorobenzonitrile
PubChem CID115367471
Molecular FormulaC15H21FN4
Molecular Weight276.36 g/mol
Exact Mass276.18
IUPAC Name4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-fluorobenzonitrile
SMILESCN(C)CCN1CCN(c2ccc(C#N)c(F)c2)CC1
InChIInChI=1S/C15H21FN4/c1-18(2)5-6-19-7-9-20(10-8-19)14-4-3-13(12-17)15(16)11-14/h3-4,11H,5-10H2,1-2H3
InChIKeyVQONEENIMVJDIW-UHFFFAOYSA-N
XLogP1.38
TPSA33.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzonitrile
CID 115367570
2-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluorobenzonitrile
CID 107533623
3-bromo-5-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzonitrile
CID 102816254
2-bromo-4-(4-propylpiperazin-1-yl)benzonitrile
CID 107275851
2-fluoro-4-(3,4,5-trimethylpiperazin-1-yl)benzonitrile
CID 114536900
2-fluoro-4-(3-methylpyrrolidin-1-yl)benzonitrile
CID 115367221
2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]benzonitrile
CID 163390174
4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluoroaniline
CID 62885742
4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43592139
4-(4-methylpiperazin-1-yl)benzene-1,2-dicarbonitrile
CID 21029583
4-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-fluorobenzonitrile
CID 171334594
2-[[4-[4-(dimethylamino)phenyl]piperazin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzonitrile
CID 135144430

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-fluorobenzonitrile (CID 115367471) is 4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-fluorobenzonitrile is CN(C)CCN1CCN(c2ccc(C#N)c(F)c2)CC1.
What is the InChIKey of 4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-fluorobenzonitrile?
The InChIKey is VQONEENIMVJDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN4/c1-18(2)5-6-19-7-9-20(10-8-19)14-4-3-13(12-17)15(16)11-14/h3-4,11H,5-10H2,1-2H3.
What are the key properties of 4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-fluorobenzonitrile?
4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-fluorobenzonitrile has a molecular weight of 276.36 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 115367471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).