6-(2-butoxy-4-fluorophenyl)pyrazine-2-carboxylic acid

C15H15FN2O3 — CID 77091431

IUPAC6-(2-butoxy-4-fluorophenyl)pyrazine-2-carboxylic acid
SMILESCCCCOc1cc(F)ccc1-c1cncc(C(=O)O)n1
InChIInChI=1S/C15H15FN2O3/c1-2-3-6-21-14-7-10(16)4-5-11(14)12-8-17-9-13(18-12)15(19)20/h4-5,7-9H,2-3,6H2,1H3,(H,19,20)
InChIKeyGIMOUHJOTVPPCT-UHFFFAOYSA-N
MW290.29 g/mol
LogP3.16
Rot. Bonds6

About 6-(2-butoxy-4-fluorophenyl)pyrazine-2-carboxylic acid

6-(2-butoxy-4-fluorophenyl)pyrazine-2-carboxylic acid (PubChem CID 77091431) has the molecular formula C15H15FN2O3 and a molecular weight of 290.29 g/mol. Its IUPAC name is 6-(2-butoxy-4-fluorophenyl)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name6-(2-butoxy-4-fluorophenyl)pyrazine-2-carboxylic acid
PubChem CID77091431
Molecular FormulaC15H15FN2O3
Molecular Weight290.29 g/mol
Exact Mass290.11
IUPAC Name6-(2-butoxy-4-fluorophenyl)pyrazine-2-carboxylic acid
SMILESCCCCOc1cc(F)ccc1-c1cncc(C(=O)O)n1
InChIInChI=1S/C15H15FN2O3/c1-2-3-6-21-14-7-10(16)4-5-11(14)12-8-17-9-13(18-12)15(19)20/h4-5,7-9H,2-3,6H2,1H3,(H,19,20)
InChIKeyGIMOUHJOTVPPCT-UHFFFAOYSA-N
XLogP3.16
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-(2-butoxy-4-fluorophenyl)pyrazine-2-carboxylic acid?
The IUPAC name of 6-(2-butoxy-4-fluorophenyl)pyrazine-2-carboxylic acid (CID 77091431) is 6-(2-butoxy-4-fluorophenyl)pyrazine-2-carboxylic acid.
What is the SMILES notation for 6-(2-butoxy-4-fluorophenyl)pyrazine-2-carboxylic acid?
The canonical SMILES for 6-(2-butoxy-4-fluorophenyl)pyrazine-2-carboxylic acid is CCCCOc1cc(F)ccc1-c1cncc(C(=O)O)n1.
What is the InChIKey of 6-(2-butoxy-4-fluorophenyl)pyrazine-2-carboxylic acid?
The InChIKey is GIMOUHJOTVPPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O3/c1-2-3-6-21-14-7-10(16)4-5-11(14)12-8-17-9-13(18-12)15(19)20/h4-5,7-9H,2-3,6H2,1H3,(H,19,20).
What are the key properties of 6-(2-butoxy-4-fluorophenyl)pyrazine-2-carboxylic acid?
6-(2-butoxy-4-fluorophenyl)pyrazine-2-carboxylic acid has a molecular weight of 290.29 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-butoxy-4-fluorophenyl)pyrazine-2-carboxylic acid is sourced from PubChem (CID 77091431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).