[(2S,6R)-1,2,6-trimethylpiperazin-2-yl] 2,2,2-trifluoroacetate

C9H15F3N2O2 — CID 140679319

IUPAC[(2S,6R)-1,2,6-trimethylpiperazin-2-yl] 2,2,2-trifluoroacetate
SMILESC[C@@H]1CNC[C@](C)(OC(=O)C(F)(F)F)N1C
InChIInChI=1S/C9H15F3N2O2/c1-6-4-13-5-8(2,14(6)3)16-7(15)9(10,11)12/h6,13H,4-5H2,1-3H3/t6-,8+/m1/s1
InChIKeyLHXITYIRRFPQBI-SVRRBLITSA-N
MW240.22 g/mol
LogP0.73
Rot. Bonds1

About [(2S,6R)-1,2,6-trimethylpiperazin-2-yl] 2,2,2-trifluoroacetate

[(2S,6R)-1,2,6-trimethylpiperazin-2-yl] 2,2,2-trifluoroacetate (PubChem CID 140679319) has the molecular formula C9H15F3N2O2 and a molecular weight of 240.22 g/mol. Its IUPAC name is [(2S,6R)-1,2,6-trimethylpiperazin-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S,6R)-1,2,6-trimethylpiperazin-2-yl] 2,2,2-trifluoroacetate
PubChem CID140679319
Molecular FormulaC9H15F3N2O2
Molecular Weight240.22 g/mol
Exact Mass240.11
IUPAC Name[(2S,6R)-1,2,6-trimethylpiperazin-2-yl] 2,2,2-trifluoroacetate
SMILESC[C@@H]1CNC[C@](C)(OC(=O)C(F)(F)F)N1C
InChIInChI=1S/C9H15F3N2O2/c1-6-4-13-5-8(2,14(6)3)16-7(15)9(10,11)12/h6,13H,4-5H2,1-3H3/t6-,8+/m1/s1
InChIKeyLHXITYIRRFPQBI-SVRRBLITSA-N
XLogP0.73
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-1,2,6-trimethylpiperazin-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2S,6R)-1,2,6-trimethylpiperazin-2-yl] 2,2,2-trifluoroacetate (CID 140679319) is [(2S,6R)-1,2,6-trimethylpiperazin-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S,6R)-1,2,6-trimethylpiperazin-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2S,6R)-1,2,6-trimethylpiperazin-2-yl] 2,2,2-trifluoroacetate is C[C@@H]1CNC[C@](C)(OC(=O)C(F)(F)F)N1C.
What is the InChIKey of [(2S,6R)-1,2,6-trimethylpiperazin-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is LHXITYIRRFPQBI-SVRRBLITSA-N. The full InChI is InChI=1S/C9H15F3N2O2/c1-6-4-13-5-8(2,14(6)3)16-7(15)9(10,11)12/h6,13H,4-5H2,1-3H3/t6-,8+/m1/s1.
What are the key properties of [(2S,6R)-1,2,6-trimethylpiperazin-2-yl] 2,2,2-trifluoroacetate?
[(2S,6R)-1,2,6-trimethylpiperazin-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 240.22 g/mol, XLogP of 0.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-1,2,6-trimethylpiperazin-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140679319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).