methyl 6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazine-2-carboxylate

C12H15F3N4O2 — CID 66451499

IUPACmethyl 6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(N2CCN(CC(F)(F)F)CC2)n1
InChIInChI=1S/C12H15F3N4O2/c1-21-11(20)9-6-16-7-10(17-9)19-4-2-18(3-5-19)8-12(13,14)15/h6-7H,2-5,8H2,1H3
InChIKeyWFCOFHMOVVSXBQ-UHFFFAOYSA-N
MW304.27 g/mol
LogP0.95
Rot. Bonds3

About methyl 6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazine-2-carboxylate

methyl 6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazine-2-carboxylate (PubChem CID 66451499) has the molecular formula C12H15F3N4O2 and a molecular weight of 304.27 g/mol. Its IUPAC name is methyl 6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazine-2-carboxylate
PubChem CID66451499
Molecular FormulaC12H15F3N4O2
Molecular Weight304.27 g/mol
Exact Mass304.11
IUPAC Namemethyl 6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(N2CCN(CC(F)(F)F)CC2)n1
InChIInChI=1S/C12H15F3N4O2/c1-21-11(20)9-6-16-7-10(17-9)19-4-2-18(3-5-19)8-12(13,14)15/h6-7H,2-5,8H2,1H3
InChIKeyWFCOFHMOVVSXBQ-UHFFFAOYSA-N
XLogP0.95
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazine-2-carboxylate?
The IUPAC name of methyl 6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazine-2-carboxylate (CID 66451499) is methyl 6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazine-2-carboxylate is COC(=O)c1cncc(N2CCN(CC(F)(F)F)CC2)n1.
What is the InChIKey of methyl 6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazine-2-carboxylate?
The InChIKey is WFCOFHMOVVSXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O2/c1-21-11(20)9-6-16-7-10(17-9)19-4-2-18(3-5-19)8-12(13,14)15/h6-7H,2-5,8H2,1H3.
What are the key properties of methyl 6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazine-2-carboxylate?
methyl 6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazine-2-carboxylate has a molecular weight of 304.27 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 66451499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).