methyl 2-cyclohexyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]acetate

C14H17F3N2O3 — CID 70868348

IUPACmethyl 2-cyclohexyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]acetate
SMILESCOC(=O)C(C1CCCCC1)n1cc(C(F)(F)F)ncc1=O
InChIInChI=1S/C14H17F3N2O3/c1-22-13(21)12(9-5-3-2-4-6-9)19-8-10(14(15,16)17)18-7-11(19)20/h7-9,12H,2-6H2,1H3
InChIKeyILXKRAOQWXBCGE-UHFFFAOYSA-N
MW318.30 g/mol
LogP2.56
Rot. Bonds3

About methyl 2-cyclohexyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]acetate

methyl 2-cyclohexyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]acetate (PubChem CID 70868348) has the molecular formula C14H17F3N2O3 and a molecular weight of 318.30 g/mol. Its IUPAC name is methyl 2-cyclohexyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-cyclohexyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]acetate
PubChem CID70868348
Molecular FormulaC14H17F3N2O3
Molecular Weight318.30 g/mol
Exact Mass318.12
IUPAC Namemethyl 2-cyclohexyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]acetate
SMILESCOC(=O)C(C1CCCCC1)n1cc(C(F)(F)F)ncc1=O
InChIInChI=1S/C14H17F3N2O3/c1-22-13(21)12(9-5-3-2-4-6-9)19-8-10(14(15,16)17)18-7-11(19)20/h7-9,12H,2-6H2,1H3
InChIKeyILXKRAOQWXBCGE-UHFFFAOYSA-N
XLogP2.56
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclohexyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]acetate?
The IUPAC name of methyl 2-cyclohexyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]acetate (CID 70868348) is methyl 2-cyclohexyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]acetate.
What is the SMILES notation for methyl 2-cyclohexyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]acetate?
The canonical SMILES for methyl 2-cyclohexyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]acetate is COC(=O)C(C1CCCCC1)n1cc(C(F)(F)F)ncc1=O.
What is the InChIKey of methyl 2-cyclohexyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]acetate?
The InChIKey is ILXKRAOQWXBCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O3/c1-22-13(21)12(9-5-3-2-4-6-9)19-8-10(14(15,16)17)18-7-11(19)20/h7-9,12H,2-6H2,1H3.
What are the key properties of methyl 2-cyclohexyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]acetate?
methyl 2-cyclohexyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]acetate has a molecular weight of 318.30 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclohexyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]acetate is sourced from PubChem (CID 70868348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).