2-methyl-2-[4-[2-(2,2,2-trifluoroethoxy)acetyl]piperazin-1-yl]propanenitrile

C12H18F3N3O2 — CID 103208264

IUPAC2-methyl-2-[4-[2-(2,2,2-trifluoroethoxy)acetyl]piperazin-1-yl]propanenitrile
SMILESCC(C)(C#N)N1CCN(C(=O)COCC(F)(F)F)CC1
InChIInChI=1S/C12H18F3N3O2/c1-11(2,8-16)18-5-3-17(4-6-18)10(19)7-20-9-12(13,14)15/h3-7,9H2,1-2H3
InChIKeySLVHTVMWWIJJAX-UHFFFAOYSA-N
MW293.29 g/mol
LogP1.01
Rot. Bonds4

About 2-methyl-2-[4-[2-(2,2,2-trifluoroethoxy)acetyl]piperazin-1-yl]propanenitrile

2-methyl-2-[4-[2-(2,2,2-trifluoroethoxy)acetyl]piperazin-1-yl]propanenitrile (PubChem CID 103208264) has the molecular formula C12H18F3N3O2 and a molecular weight of 293.29 g/mol. Its IUPAC name is 2-methyl-2-[4-[2-(2,2,2-trifluoroethoxy)acetyl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[4-[2-(2,2,2-trifluoroethoxy)acetyl]piperazin-1-yl]propanenitrile
PubChem CID103208264
Molecular FormulaC12H18F3N3O2
Molecular Weight293.29 g/mol
Exact Mass293.14
IUPAC Name2-methyl-2-[4-[2-(2,2,2-trifluoroethoxy)acetyl]piperazin-1-yl]propanenitrile
SMILESCC(C)(C#N)N1CCN(C(=O)COCC(F)(F)F)CC1
InChIInChI=1S/C12H18F3N3O2/c1-11(2,8-16)18-5-3-17(4-6-18)10(19)7-20-9-12(13,14)15/h3-7,9H2,1-2H3
InChIKeySLVHTVMWWIJJAX-UHFFFAOYSA-N
XLogP1.01
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[2-(2,2,2-trifluoroethoxy)acetyl]piperazin-1-yl]propanenitrile?
The IUPAC name of 2-methyl-2-[4-[2-(2,2,2-trifluoroethoxy)acetyl]piperazin-1-yl]propanenitrile (CID 103208264) is 2-methyl-2-[4-[2-(2,2,2-trifluoroethoxy)acetyl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[4-[2-(2,2,2-trifluoroethoxy)acetyl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 2-methyl-2-[4-[2-(2,2,2-trifluoroethoxy)acetyl]piperazin-1-yl]propanenitrile is CC(C)(C#N)N1CCN(C(=O)COCC(F)(F)F)CC1.
What is the InChIKey of 2-methyl-2-[4-[2-(2,2,2-trifluoroethoxy)acetyl]piperazin-1-yl]propanenitrile?
The InChIKey is SLVHTVMWWIJJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O2/c1-11(2,8-16)18-5-3-17(4-6-18)10(19)7-20-9-12(13,14)15/h3-7,9H2,1-2H3.
What are the key properties of 2-methyl-2-[4-[2-(2,2,2-trifluoroethoxy)acetyl]piperazin-1-yl]propanenitrile?
2-methyl-2-[4-[2-(2,2,2-trifluoroethoxy)acetyl]piperazin-1-yl]propanenitrile has a molecular weight of 293.29 g/mol, XLogP of 1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[2-(2,2,2-trifluoroethoxy)acetyl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 103208264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).