2-amino-2-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexanenitrile

C13H23F3N4 — CID 62967773

IUPAC2-amino-2-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexanenitrile
SMILESCC(N)(C#N)CCCCN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H23F3N4/c1-12(18,10-17)4-2-3-5-19-6-8-20(9-7-19)11-13(14,15)16/h2-9,11,18H2,1H3
InChIKeyJUZDSKLTMDPYRQ-UHFFFAOYSA-N
MW292.35 g/mol
LogP1.58
Rot. Bonds6

About 2-amino-2-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexanenitrile

2-amino-2-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexanenitrile (PubChem CID 62967773) has the molecular formula C13H23F3N4 and a molecular weight of 292.35 g/mol. Its IUPAC name is 2-amino-2-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexanenitrile.

Molecular Properties

Compound Name2-amino-2-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexanenitrile
PubChem CID62967773
Molecular FormulaC13H23F3N4
Molecular Weight292.35 g/mol
Exact Mass292.19
IUPAC Name2-amino-2-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexanenitrile
SMILESCC(N)(C#N)CCCCN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H23F3N4/c1-12(18,10-17)4-2-3-5-19-6-8-20(9-7-19)11-13(14,15)16/h2-9,11,18H2,1H3
InChIKeyJUZDSKLTMDPYRQ-UHFFFAOYSA-N
XLogP1.58
TPSA56.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexanenitrile?
The IUPAC name of 2-amino-2-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexanenitrile (CID 62967773) is 2-amino-2-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexanenitrile.
What is the SMILES notation for 2-amino-2-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexanenitrile?
The canonical SMILES for 2-amino-2-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexanenitrile is CC(N)(C#N)CCCCN1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-amino-2-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexanenitrile?
The InChIKey is JUZDSKLTMDPYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N4/c1-12(18,10-17)4-2-3-5-19-6-8-20(9-7-19)11-13(14,15)16/h2-9,11,18H2,1H3.
What are the key properties of 2-amino-2-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexanenitrile?
2-amino-2-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexanenitrile has a molecular weight of 292.35 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexanenitrile is sourced from PubChem (CID 62967773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).