2-(4-ethylpiperazin-1-yl)-6-(2,2,2-trifluoroacetyl)benzonitrile

C15H16F3N3O — CID 67532640

IUPAC2-(4-ethylpiperazin-1-yl)-6-(2,2,2-trifluoroacetyl)benzonitrile
SMILESCCN1CCN(c2cccc(C(=O)C(F)(F)F)c2C#N)CC1
InChIInChI=1S/C15H16F3N3O/c1-2-20-6-8-21(9-7-20)13-5-3-4-11(12(13)10-19)14(22)15(16,17)18/h3-5H,2,6-9H2,1H3
InChIKeyZDJXNBJMWMBDDE-UHFFFAOYSA-N
MW311.31 g/mol
LogP2.45
Rot. Bonds3

About 2-(4-ethylpiperazin-1-yl)-6-(2,2,2-trifluoroacetyl)benzonitrile

2-(4-ethylpiperazin-1-yl)-6-(2,2,2-trifluoroacetyl)benzonitrile (PubChem CID 67532640) has the molecular formula C15H16F3N3O and a molecular weight of 311.31 g/mol. Its IUPAC name is 2-(4-ethylpiperazin-1-yl)-6-(2,2,2-trifluoroacetyl)benzonitrile.

Molecular Properties

Compound Name2-(4-ethylpiperazin-1-yl)-6-(2,2,2-trifluoroacetyl)benzonitrile
PubChem CID67532640
Molecular FormulaC15H16F3N3O
Molecular Weight311.31 g/mol
Exact Mass311.12
IUPAC Name2-(4-ethylpiperazin-1-yl)-6-(2,2,2-trifluoroacetyl)benzonitrile
SMILESCCN1CCN(c2cccc(C(=O)C(F)(F)F)c2C#N)CC1
InChIInChI=1S/C15H16F3N3O/c1-2-20-6-8-21(9-7-20)13-5-3-4-11(12(13)10-19)14(22)15(16,17)18/h3-5H,2,6-9H2,1H3
InChIKeyZDJXNBJMWMBDDE-UHFFFAOYSA-N
XLogP2.45
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylpiperazin-1-yl)-6-(2,2,2-trifluoroacetyl)benzonitrile?
The IUPAC name of 2-(4-ethylpiperazin-1-yl)-6-(2,2,2-trifluoroacetyl)benzonitrile (CID 67532640) is 2-(4-ethylpiperazin-1-yl)-6-(2,2,2-trifluoroacetyl)benzonitrile.
What is the SMILES notation for 2-(4-ethylpiperazin-1-yl)-6-(2,2,2-trifluoroacetyl)benzonitrile?
The canonical SMILES for 2-(4-ethylpiperazin-1-yl)-6-(2,2,2-trifluoroacetyl)benzonitrile is CCN1CCN(c2cccc(C(=O)C(F)(F)F)c2C#N)CC1.
What is the InChIKey of 2-(4-ethylpiperazin-1-yl)-6-(2,2,2-trifluoroacetyl)benzonitrile?
The InChIKey is ZDJXNBJMWMBDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O/c1-2-20-6-8-21(9-7-20)13-5-3-4-11(12(13)10-19)14(22)15(16,17)18/h3-5H,2,6-9H2,1H3.
What are the key properties of 2-(4-ethylpiperazin-1-yl)-6-(2,2,2-trifluoroacetyl)benzonitrile?
2-(4-ethylpiperazin-1-yl)-6-(2,2,2-trifluoroacetyl)benzonitrile has a molecular weight of 311.31 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylpiperazin-1-yl)-6-(2,2,2-trifluoroacetyl)benzonitrile is sourced from PubChem (CID 67532640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).