5-fluoro-2-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile

C14H17FN4O — CID 63674652

IUPAC5-fluoro-2-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile
SMILESCN(CC(=O)N1CCNCC1)c1ccc(F)cc1C#N
InChIInChI=1S/C14H17FN4O/c1-18(10-14(20)19-6-4-17-5-7-19)13-3-2-12(15)8-11(13)9-16/h2-3,8,17H,4-7,10H2,1H3
InChIKeyYOIPJSPBFVJTTQ-UHFFFAOYSA-N
MW276.31 g/mol
LogP0.57
Rot. Bonds3

About 5-fluoro-2-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile

5-fluoro-2-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile (PubChem CID 63674652) has the molecular formula C14H17FN4O and a molecular weight of 276.31 g/mol. Its IUPAC name is 5-fluoro-2-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile
PubChem CID63674652
Molecular FormulaC14H17FN4O
Molecular Weight276.31 g/mol
Exact Mass276.14
IUPAC Name5-fluoro-2-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile
SMILESCN(CC(=O)N1CCNCC1)c1ccc(F)cc1C#N
InChIInChI=1S/C14H17FN4O/c1-18(10-14(20)19-6-4-17-5-7-19)13-3-2-12(15)8-11(13)9-16/h2-3,8,17H,4-7,10H2,1H3
InChIKeyYOIPJSPBFVJTTQ-UHFFFAOYSA-N
XLogP0.57
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile?
The IUPAC name of 5-fluoro-2-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile (CID 63674652) is 5-fluoro-2-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile?
The canonical SMILES for 5-fluoro-2-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile is CN(CC(=O)N1CCNCC1)c1ccc(F)cc1C#N.
What is the InChIKey of 5-fluoro-2-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile?
The InChIKey is YOIPJSPBFVJTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O/c1-18(10-14(20)19-6-4-17-5-7-19)13-3-2-12(15)8-11(13)9-16/h2-3,8,17H,4-7,10H2,1H3.
What are the key properties of 5-fluoro-2-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile?
5-fluoro-2-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile has a molecular weight of 276.31 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile is sourced from PubChem (CID 63674652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).