2,2-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanenitrile

C13H22F3N3 — CID 65257365

IUPAC2,2-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanenitrile
SMILESCC(C)(C#N)CCCN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H22F3N3/c1-12(2,10-17)4-3-5-18-6-8-19(9-7-18)11-13(14,15)16/h3-9,11H2,1-2H3
InChIKeyXOTWVXYGLOGFNH-UHFFFAOYSA-N
MW277.33 g/mol
LogP2.50
Rot. Bonds5

About 2,2-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanenitrile

2,2-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanenitrile (PubChem CID 65257365) has the molecular formula C13H22F3N3 and a molecular weight of 277.33 g/mol. Its IUPAC name is 2,2-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanenitrile
PubChem CID65257365
Molecular FormulaC13H22F3N3
Molecular Weight277.33 g/mol
Exact Mass277.18
IUPAC Name2,2-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanenitrile
SMILESCC(C)(C#N)CCCN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H22F3N3/c1-12(2,10-17)4-3-5-18-6-8-19(9-7-18)11-13(14,15)16/h3-9,11H2,1-2H3
InChIKeyXOTWVXYGLOGFNH-UHFFFAOYSA-N
XLogP2.50
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanenitrile?
The IUPAC name of 2,2-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanenitrile (CID 65257365) is 2,2-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanenitrile.
What is the SMILES notation for 2,2-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanenitrile?
The canonical SMILES for 2,2-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanenitrile is CC(C)(C#N)CCCN1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2,2-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanenitrile?
The InChIKey is XOTWVXYGLOGFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3/c1-12(2,10-17)4-3-5-18-6-8-19(9-7-18)11-13(14,15)16/h3-9,11H2,1-2H3.
What are the key properties of 2,2-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanenitrile?
2,2-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanenitrile has a molecular weight of 277.33 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanenitrile is sourced from PubChem (CID 65257365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).