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

C12H6BrF3N2O2 — CID 87425111

IUPAC5-bromo-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(Br)c(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C12H6BrF3N2O2/c13-10-9(18-8(5-17-10)11(19)20)6-1-3-7(4-2-6)12(14,15)16/h1-5H,(H,19,20)
InChIKeyBXDOMTPBXSVPIN-UHFFFAOYSA-N
MW347.09 g/mol
LogP3.62
Rot. Bonds2

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

5-bromo-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid (PubChem CID 87425111) has the molecular formula C12H6BrF3N2O2 and a molecular weight of 347.09 g/mol. Its IUPAC name is 5-bromo-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid
PubChem CID87425111
Molecular FormulaC12H6BrF3N2O2
Molecular Weight347.09 g/mol
Exact Mass345.96
IUPAC Name5-bromo-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(Br)c(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C12H6BrF3N2O2/c13-10-9(18-8(5-17-10)11(19)20)6-1-3-7(4-2-6)12(14,15)16/h1-5H,(H,19,20)
InChIKeyBXDOMTPBXSVPIN-UHFFFAOYSA-N
XLogP3.62
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.09
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-bromo-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid (CID 87425111) is 5-bromo-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-bromo-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-bromo-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid is O=C(O)c1cnc(Br)c(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 5-bromo-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid?
The InChIKey is BXDOMTPBXSVPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrF3N2O2/c13-10-9(18-8(5-17-10)11(19)20)6-1-3-7(4-2-6)12(14,15)16/h1-5H,(H,19,20).
What are the key properties of 5-bromo-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid?
5-bromo-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid has a molecular weight of 347.09 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 87425111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).