5-butoxy-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid

C16H15F3N2O3 — CID 67505067

IUPAC5-butoxy-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid
SMILESCCCCOc1ncc(C(=O)O)nc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H15F3N2O3/c1-2-3-8-24-14-13(21-12(9-20-14)15(22)23)10-4-6-11(7-5-10)16(17,18)19/h4-7,9H,2-3,8H2,1H3,(H,22,23)
InChIKeyHUZNTUPKTWJYML-UHFFFAOYSA-N
MW340.30 g/mol
LogP4.04
Rot. Bonds6

About 5-butoxy-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid

5-butoxy-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid (PubChem CID 67505067) has the molecular formula C16H15F3N2O3 and a molecular weight of 340.30 g/mol. Its IUPAC name is 5-butoxy-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-butoxy-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid
PubChem CID67505067
Molecular FormulaC16H15F3N2O3
Molecular Weight340.30 g/mol
Exact Mass340.10
IUPAC Name5-butoxy-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid
SMILESCCCCOc1ncc(C(=O)O)nc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H15F3N2O3/c1-2-3-8-24-14-13(21-12(9-20-14)15(22)23)10-4-6-11(7-5-10)16(17,18)19/h4-7,9H,2-3,8H2,1H3,(H,22,23)
InChIKeyHUZNTUPKTWJYML-UHFFFAOYSA-N
XLogP4.04
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 54.04
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 5-butoxy-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-butoxy-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid (CID 67505067) is 5-butoxy-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-butoxy-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-butoxy-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid is CCCCOc1ncc(C(=O)O)nc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-butoxy-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid?
The InChIKey is HUZNTUPKTWJYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O3/c1-2-3-8-24-14-13(21-12(9-20-14)15(22)23)10-4-6-11(7-5-10)16(17,18)19/h4-7,9H,2-3,8H2,1H3,(H,22,23).
What are the key properties of 5-butoxy-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid?
5-butoxy-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid has a molecular weight of 340.30 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 67505067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).