3-oxo-3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanenitrile

C9H10F3N3O2 — CID 108532992

IUPAC3-oxo-3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanenitrile
SMILESN#CCC(=O)N1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H10F3N3O2/c10-9(11,12)8(17)15-5-3-14(4-6-15)7(16)1-2-13/h1,3-6H2
InChIKeyDMPLGKVQNXOVCD-UHFFFAOYSA-N
MW249.19 g/mol
LogP0.13
Rot. Bonds1

About 3-oxo-3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanenitrile

3-oxo-3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanenitrile (PubChem CID 108532992) has the molecular formula C9H10F3N3O2 and a molecular weight of 249.19 g/mol. Its IUPAC name is 3-oxo-3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-oxo-3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanenitrile
PubChem CID108532992
Molecular FormulaC9H10F3N3O2
Molecular Weight249.19 g/mol
Exact Mass249.07
IUPAC Name3-oxo-3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanenitrile
SMILESN#CCC(=O)N1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H10F3N3O2/c10-9(11,12)8(17)15-5-3-14(4-6-15)7(16)1-2-13/h1,3-6H2
InChIKeyDMPLGKVQNXOVCD-UHFFFAOYSA-N
XLogP0.13
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanenitrile?
The IUPAC name of 3-oxo-3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanenitrile (CID 108532992) is 3-oxo-3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-oxo-3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-oxo-3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanenitrile is N#CCC(=O)N1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 3-oxo-3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanenitrile?
The InChIKey is DMPLGKVQNXOVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2/c10-9(11,12)8(17)15-5-3-14(4-6-15)7(16)1-2-13/h1,3-6H2.
What are the key properties of 3-oxo-3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanenitrile?
3-oxo-3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanenitrile has a molecular weight of 249.19 g/mol, XLogP of 0.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 108532992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).