2-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluorobenzonitrile

C15H20BrFN4 — CID 107533623

IUPAC2-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluorobenzonitrile
SMILESCN(C)CCN1CCN(c2ccc(C#N)c(Br)c2F)CC1
InChIInChI=1S/C15H20BrFN4/c1-19(2)5-6-20-7-9-21(10-8-20)13-4-3-12(11-18)14(16)15(13)17/h3-4H,5-10H2,1-2H3
InChIKeyBISGTPAXZDDUPW-UHFFFAOYSA-N
MW355.26 g/mol
LogP2.14
Rot. Bonds4

About 2-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluorobenzonitrile

2-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluorobenzonitrile (PubChem CID 107533623) has the molecular formula C15H20BrFN4 and a molecular weight of 355.26 g/mol. Its IUPAC name is 2-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluorobenzonitrile
PubChem CID107533623
Molecular FormulaC15H20BrFN4
Molecular Weight355.26 g/mol
Exact Mass354.09
IUPAC Name2-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluorobenzonitrile
SMILESCN(C)CCN1CCN(c2ccc(C#N)c(Br)c2F)CC1
InChIInChI=1S/C15H20BrFN4/c1-19(2)5-6-20-7-9-21(10-8-20)13-4-3-12(11-18)14(16)15(13)17/h3-4H,5-10H2,1-2H3
InChIKeyBISGTPAXZDDUPW-UHFFFAOYSA-N
XLogP2.14
TPSA33.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-fluorobenzonitrile
CID 115367471
2-bromo-3-fluoro-4-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile
CID 107533663
2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzonitrile
CID 107533687
2-bromo-3-fluoro-4-(4-hydroxypiperidin-1-yl)benzonitrile
CID 107533122
2-bromo-3-fluoro-4-(1,4-oxazepan-4-yl)benzonitrile
CID 107533633
1-(3-bromo-4-cyano-2-fluorophenyl)piperidine-4-carboxylic acid
CID 107532773
1-(3-bromo-4-cyano-2-fluorophenyl)-4-methylpiperidine-4-carboxylic acid
CID 107532839
4-(3-aminoazetidin-1-yl)-2-bromo-3-fluorobenzonitrile
CID 107537698
4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluoroaniline
CID 62885742
4-(3-aminopyrrolidin-1-yl)-2-bromo-3-fluorobenzonitrile
CID 107537637
2-bromo-3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]benzonitrile
CID 107537748
3-(4-ethylpiperazin-1-yl)-2-fluorobenzonitrile
CID 57448035

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluorobenzonitrile?
The IUPAC name of 2-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluorobenzonitrile (CID 107533623) is 2-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 2-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluorobenzonitrile?
The canonical SMILES for 2-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluorobenzonitrile is CN(C)CCN1CCN(c2ccc(C#N)c(Br)c2F)CC1.
What is the InChIKey of 2-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluorobenzonitrile?
The InChIKey is BISGTPAXZDDUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFN4/c1-19(2)5-6-20-7-9-21(10-8-20)13-4-3-12(11-18)14(16)15(13)17/h3-4H,5-10H2,1-2H3.
What are the key properties of 2-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluorobenzonitrile?
2-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluorobenzonitrile has a molecular weight of 355.26 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 107533623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).