5-(3-methylbutoxy)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid

C17H17F3N2O3 — CID 68802078

IUPAC5-(3-methylbutoxy)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid
SMILESCC(C)CCOc1ncc(C(=O)O)nc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H17F3N2O3/c1-10(2)7-8-25-15-14(22-13(9-21-15)16(23)24)11-3-5-12(6-4-11)17(18,19)20/h3-6,9-10H,7-8H2,1-2H3,(H,23,24)
InChIKeyKWXOFRDJCIBVMQ-UHFFFAOYSA-N
MW354.33 g/mol
LogP4.29
Rot. Bonds6

About 5-(3-methylbutoxy)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid

5-(3-methylbutoxy)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid (PubChem CID 68802078) has the molecular formula C17H17F3N2O3 and a molecular weight of 354.33 g/mol. Its IUPAC name is 5-(3-methylbutoxy)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-methylbutoxy)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid
PubChem CID68802078
Molecular FormulaC17H17F3N2O3
Molecular Weight354.33 g/mol
Exact Mass354.12
IUPAC Name5-(3-methylbutoxy)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid
SMILESCC(C)CCOc1ncc(C(=O)O)nc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H17F3N2O3/c1-10(2)7-8-25-15-14(22-13(9-21-15)16(23)24)11-3-5-12(6-4-11)17(18,19)20/h3-6,9-10H,7-8H2,1-2H3,(H,23,24)
InChIKeyKWXOFRDJCIBVMQ-UHFFFAOYSA-N
XLogP4.29
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbutoxy)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-(3-methylbutoxy)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid (CID 68802078) is 5-(3-methylbutoxy)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-(3-methylbutoxy)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-(3-methylbutoxy)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid is CC(C)CCOc1ncc(C(=O)O)nc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-(3-methylbutoxy)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid?
The InChIKey is KWXOFRDJCIBVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O3/c1-10(2)7-8-25-15-14(22-13(9-21-15)16(23)24)11-3-5-12(6-4-11)17(18,19)20/h3-6,9-10H,7-8H2,1-2H3,(H,23,24).
What are the key properties of 5-(3-methylbutoxy)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid?
5-(3-methylbutoxy)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid has a molecular weight of 354.33 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbutoxy)-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 68802078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).