ethyl 6-[3-(trifluoromethyl)phenoxy]pyrazine-2-carboxylate

C14H11F3N2O3 — CID 54546430

IUPACethyl 6-[3-(trifluoromethyl)phenoxy]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cncc(Oc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H11F3N2O3/c1-2-21-13(20)11-7-18-8-12(19-11)22-10-5-3-4-9(6-10)14(15,16)17/h3-8H,2H2,1H3
InChIKeyZGVOWNSKBYTEDU-UHFFFAOYSA-N
MW312.25 g/mol
LogP3.46
Rot. Bonds4

About ethyl 6-[3-(trifluoromethyl)phenoxy]pyrazine-2-carboxylate

ethyl 6-[3-(trifluoromethyl)phenoxy]pyrazine-2-carboxylate (PubChem CID 54546430) has the molecular formula C14H11F3N2O3 and a molecular weight of 312.25 g/mol. Its IUPAC name is ethyl 6-[3-(trifluoromethyl)phenoxy]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-(trifluoromethyl)phenoxy]pyrazine-2-carboxylate
PubChem CID54546430
Molecular FormulaC14H11F3N2O3
Molecular Weight312.25 g/mol
Exact Mass312.07
IUPAC Nameethyl 6-[3-(trifluoromethyl)phenoxy]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cncc(Oc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H11F3N2O3/c1-2-21-13(20)11-7-18-8-12(19-11)22-10-5-3-4-9(6-10)14(15,16)17/h3-8H,2H2,1H3
InChIKeyZGVOWNSKBYTEDU-UHFFFAOYSA-N
XLogP3.46
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-(trifluoromethyl)phenoxy]pyrazine-2-carboxylate?
The IUPAC name of ethyl 6-[3-(trifluoromethyl)phenoxy]pyrazine-2-carboxylate (CID 54546430) is ethyl 6-[3-(trifluoromethyl)phenoxy]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 6-[3-(trifluoromethyl)phenoxy]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 6-[3-(trifluoromethyl)phenoxy]pyrazine-2-carboxylate is CCOC(=O)c1cncc(Oc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of ethyl 6-[3-(trifluoromethyl)phenoxy]pyrazine-2-carboxylate?
The InChIKey is ZGVOWNSKBYTEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O3/c1-2-21-13(20)11-7-18-8-12(19-11)22-10-5-3-4-9(6-10)14(15,16)17/h3-8H,2H2,1H3.
What are the key properties of ethyl 6-[3-(trifluoromethyl)phenoxy]pyrazine-2-carboxylate?
ethyl 6-[3-(trifluoromethyl)phenoxy]pyrazine-2-carboxylate has a molecular weight of 312.25 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-(trifluoromethyl)phenoxy]pyrazine-2-carboxylate is sourced from PubChem (CID 54546430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).