2,2,2-trifluoroethyl 4-methylpiperazine-1-carboxylate

C8H13F3N2O2 — CID 9207799

IUPAC2,2,2-trifluoroethyl 4-methylpiperazine-1-carboxylate
SMILESCN1CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C8H13F3N2O2/c1-12-2-4-13(5-3-12)7(14)15-6-8(9,10)11/h2-6H2,1H3
InChIKeyKJBZJNMUCIMURY-UHFFFAOYSA-N
MW226.20 g/mol
LogP0.93
Rot. Bonds1

About 2,2,2-trifluoroethyl 4-methylpiperazine-1-carboxylate

2,2,2-trifluoroethyl 4-methylpiperazine-1-carboxylate (PubChem CID 9207799) has the molecular formula C8H13F3N2O2 and a molecular weight of 226.20 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-methylpiperazine-1-carboxylate
PubChem CID9207799
Molecular FormulaC8H13F3N2O2
Molecular Weight226.20 g/mol
Exact Mass226.09
IUPAC Name2,2,2-trifluoroethyl 4-methylpiperazine-1-carboxylate
SMILESCN1CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C8H13F3N2O2/c1-12-2-4-13(5-3-12)7(14)15-6-8(9,10)11/h2-6H2,1H3
InChIKeyKJBZJNMUCIMURY-UHFFFAOYSA-N
XLogP0.93
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-methylpiperazine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-methylpiperazine-1-carboxylate (CID 9207799) is 2,2,2-trifluoroethyl 4-methylpiperazine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-methylpiperazine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-methylpiperazine-1-carboxylate is CN1CCN(C(=O)OCC(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-methylpiperazine-1-carboxylate?
The InChIKey is KJBZJNMUCIMURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O2/c1-12-2-4-13(5-3-12)7(14)15-6-8(9,10)11/h2-6H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 4-methylpiperazine-1-carboxylate?
2,2,2-trifluoroethyl 4-methylpiperazine-1-carboxylate has a molecular weight of 226.20 g/mol, XLogP of 0.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 9207799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).