3-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-2-fluorobenzonitrile

C15H20FN3 — CID 107114952

IUPAC3-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-2-fluorobenzonitrile
SMILESCCC1CN(Cc2cccc(C#N)c2F)CCN1C
InChIInChI=1S/C15H20FN3/c1-3-14-11-19(8-7-18(14)2)10-13-6-4-5-12(9-17)15(13)16/h4-6,14H,3,7-8,10-11H2,1-2H3
InChIKeyCSXPUZAKSHKUDE-UHFFFAOYSA-N
MW261.34 g/mol
LogP2.22
Rot. Bonds3

About 3-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-2-fluorobenzonitrile

3-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-2-fluorobenzonitrile (PubChem CID 107114952) has the molecular formula C15H20FN3 and a molecular weight of 261.34 g/mol. Its IUPAC name is 3-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-2-fluorobenzonitrile
PubChem CID107114952
Molecular FormulaC15H20FN3
Molecular Weight261.34 g/mol
Exact Mass261.16
IUPAC Name3-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-2-fluorobenzonitrile
SMILESCCC1CN(Cc2cccc(C#N)c2F)CCN1C
InChIInChI=1S/C15H20FN3/c1-3-14-11-19(8-7-18(14)2)10-13-6-4-5-12(9-17)15(13)16/h4-6,14H,3,7-8,10-11H2,1-2H3
InChIKeyCSXPUZAKSHKUDE-UHFFFAOYSA-N
XLogP2.22
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-ethyl-4-methylpiperazin-1-yl)methyl]benzonitrile
CID 63609164
2-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 103912370
3-[(4-ethylazepan-1-yl)methyl]-2-fluorobenzonitrile
CID 103912239
2-fluoro-3-[(3-methoxypiperidin-1-yl)methyl]benzonitrile
CID 103912132
2-fluoro-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzonitrile
CID 103886041
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-2-fluorobenzonitrile
CID 103912005
3-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]-2-fluorobenzonitrile
CID 107114601
3-[[3-(ethylaminomethyl)piperidin-1-yl]methyl]-2-fluorobenzonitrile
CID 107119960
3-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-2-fluorobenzonitrile
CID 103912390
2-fluoro-3-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]benzonitrile
CID 103912514
methyl 1-[(3-cyano-2-fluorophenyl)methyl]piperidine-3-carboxylate
CID 103912126
2-(3-ethyl-4-methylpiperazin-1-yl)-3-methylbenzonitrile
CID 107106901

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-2-fluorobenzonitrile (CID 107114952) is 3-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-2-fluorobenzonitrile is CCC1CN(Cc2cccc(C#N)c2F)CCN1C.
What is the InChIKey of 3-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-2-fluorobenzonitrile?
The InChIKey is CSXPUZAKSHKUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3/c1-3-14-11-19(8-7-18(14)2)10-13-6-4-5-12(9-17)15(13)16/h4-6,14H,3,7-8,10-11H2,1-2H3.
What are the key properties of 3-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-2-fluorobenzonitrile?
3-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-2-fluorobenzonitrile has a molecular weight of 261.34 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107114952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).