6-(4-fluorophenyl)-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxylic acid

C13H8F4N2O3 — CID 67504981

IUPAC6-(4-fluorophenyl)-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(OCC(F)(F)F)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C13H8F4N2O3/c14-8-3-1-7(2-4-8)10-11(22-6-13(15,16)17)18-5-9(19-10)12(20)21/h1-5H,6H2,(H,20,21)
InChIKeyYCNPLRWTDQFQRI-UHFFFAOYSA-N
MW316.21 g/mol
LogP2.92
Rot. Bonds4

About 6-(4-fluorophenyl)-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxylic acid

6-(4-fluorophenyl)-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxylic acid (PubChem CID 67504981) has the molecular formula C13H8F4N2O3 and a molecular weight of 316.21 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name6-(4-fluorophenyl)-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxylic acid
PubChem CID67504981
Molecular FormulaC13H8F4N2O3
Molecular Weight316.21 g/mol
Exact Mass316.05
IUPAC Name6-(4-fluorophenyl)-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(OCC(F)(F)F)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C13H8F4N2O3/c14-8-3-1-7(2-4-8)10-11(22-6-13(15,16)17)18-5-9(19-10)12(20)21/h1-5H,6H2,(H,20,21)
InChIKeyYCNPLRWTDQFQRI-UHFFFAOYSA-N
XLogP2.92
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxylic acid?
The IUPAC name of 6-(4-fluorophenyl)-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxylic acid (CID 67504981) is 6-(4-fluorophenyl)-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxylic acid.
What is the SMILES notation for 6-(4-fluorophenyl)-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxylic acid?
The canonical SMILES for 6-(4-fluorophenyl)-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxylic acid is O=C(O)c1cnc(OCC(F)(F)F)c(-c2ccc(F)cc2)n1.
What is the InChIKey of 6-(4-fluorophenyl)-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxylic acid?
The InChIKey is YCNPLRWTDQFQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F4N2O3/c14-8-3-1-7(2-4-8)10-11(22-6-13(15,16)17)18-5-9(19-10)12(20)21/h1-5H,6H2,(H,20,21).
What are the key properties of 6-(4-fluorophenyl)-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxylic acid?
6-(4-fluorophenyl)-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxylic acid has a molecular weight of 316.21 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxylic acid is sourced from PubChem (CID 67504981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).