methyl 6-(4,4,4-trifluorobutoxy)pyrazine-2-carboxylate

C10H11F3N2O3 — CID 82787869

IUPACmethyl 6-(4,4,4-trifluorobutoxy)pyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(OCCCC(F)(F)F)n1
InChIInChI=1S/C10H11F3N2O3/c1-17-9(16)7-5-14-6-8(15-7)18-4-2-3-10(11,12)13/h5-6H,2-4H2,1H3
InChIKeyYEKVTOPTPGYXED-UHFFFAOYSA-N
MW264.20 g/mol
LogP1.98
Rot. Bonds5

About methyl 6-(4,4,4-trifluorobutoxy)pyrazine-2-carboxylate

methyl 6-(4,4,4-trifluorobutoxy)pyrazine-2-carboxylate (PubChem CID 82787869) has the molecular formula C10H11F3N2O3 and a molecular weight of 264.20 g/mol. Its IUPAC name is methyl 6-(4,4,4-trifluorobutoxy)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4,4,4-trifluorobutoxy)pyrazine-2-carboxylate
PubChem CID82787869
Molecular FormulaC10H11F3N2O3
Molecular Weight264.20 g/mol
Exact Mass264.07
IUPAC Namemethyl 6-(4,4,4-trifluorobutoxy)pyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(OCCCC(F)(F)F)n1
InChIInChI=1S/C10H11F3N2O3/c1-17-9(16)7-5-14-6-8(15-7)18-4-2-3-10(11,12)13/h5-6H,2-4H2,1H3
InChIKeyYEKVTOPTPGYXED-UHFFFAOYSA-N
XLogP1.98
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 6-(4,4,4-trifluorobutoxy)pyrazine-2-carboxylate?
The IUPAC name of methyl 6-(4,4,4-trifluorobutoxy)pyrazine-2-carboxylate (CID 82787869) is methyl 6-(4,4,4-trifluorobutoxy)pyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-(4,4,4-trifluorobutoxy)pyrazine-2-carboxylate?
The canonical SMILES for methyl 6-(4,4,4-trifluorobutoxy)pyrazine-2-carboxylate is COC(=O)c1cncc(OCCCC(F)(F)F)n1.
What is the InChIKey of methyl 6-(4,4,4-trifluorobutoxy)pyrazine-2-carboxylate?
The InChIKey is YEKVTOPTPGYXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O3/c1-17-9(16)7-5-14-6-8(15-7)18-4-2-3-10(11,12)13/h5-6H,2-4H2,1H3.
What are the key properties of methyl 6-(4,4,4-trifluorobutoxy)pyrazine-2-carboxylate?
methyl 6-(4,4,4-trifluorobutoxy)pyrazine-2-carboxylate has a molecular weight of 264.20 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4,4,4-trifluorobutoxy)pyrazine-2-carboxylate is sourced from PubChem (CID 82787869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).