6-methyl-5-(2,2,3,3-tetrafluoropropoxy)pyrazine-2-carboxylic acid

C9H8F4N2O3 — CID 150990891

IUPAC6-methyl-5-(2,2,3,3-tetrafluoropropoxy)pyrazine-2-carboxylic acid
SMILESCc1nc(C(=O)O)cnc1OCC(F)(F)C(F)F
InChIInChI=1S/C9H8F4N2O3/c1-4-6(14-2-5(15-4)7(16)17)18-3-9(12,13)8(10)11/h2,8H,3H2,1H3,(H,16,17)
InChIKeyLSCCBNDMUGECTF-UHFFFAOYSA-N
MW268.17 g/mol
LogP1.76
Rot. Bonds5

About 6-methyl-5-(2,2,3,3-tetrafluoropropoxy)pyrazine-2-carboxylic acid

6-methyl-5-(2,2,3,3-tetrafluoropropoxy)pyrazine-2-carboxylic acid (PubChem CID 150990891) has the molecular formula C9H8F4N2O3 and a molecular weight of 268.17 g/mol. Its IUPAC name is 6-methyl-5-(2,2,3,3-tetrafluoropropoxy)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name6-methyl-5-(2,2,3,3-tetrafluoropropoxy)pyrazine-2-carboxylic acid
PubChem CID150990891
Molecular FormulaC9H8F4N2O3
Molecular Weight268.17 g/mol
Exact Mass268.05
IUPAC Name6-methyl-5-(2,2,3,3-tetrafluoropropoxy)pyrazine-2-carboxylic acid
SMILESCc1nc(C(=O)O)cnc1OCC(F)(F)C(F)F
InChIInChI=1S/C9H8F4N2O3/c1-4-6(14-2-5(15-4)7(16)17)18-3-9(12,13)8(10)11/h2,8H,3H2,1H3,(H,16,17)
InChIKeyLSCCBNDMUGECTF-UHFFFAOYSA-N
XLogP1.76
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.17
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-(2,2,3,3-tetrafluoropropoxy)pyrazine-2-carboxylic acid?
The IUPAC name of 6-methyl-5-(2,2,3,3-tetrafluoropropoxy)pyrazine-2-carboxylic acid (CID 150990891) is 6-methyl-5-(2,2,3,3-tetrafluoropropoxy)pyrazine-2-carboxylic acid.
What is the SMILES notation for 6-methyl-5-(2,2,3,3-tetrafluoropropoxy)pyrazine-2-carboxylic acid?
The canonical SMILES for 6-methyl-5-(2,2,3,3-tetrafluoropropoxy)pyrazine-2-carboxylic acid is Cc1nc(C(=O)O)cnc1OCC(F)(F)C(F)F.
What is the InChIKey of 6-methyl-5-(2,2,3,3-tetrafluoropropoxy)pyrazine-2-carboxylic acid?
The InChIKey is LSCCBNDMUGECTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F4N2O3/c1-4-6(14-2-5(15-4)7(16)17)18-3-9(12,13)8(10)11/h2,8H,3H2,1H3,(H,16,17).
What are the key properties of 6-methyl-5-(2,2,3,3-tetrafluoropropoxy)pyrazine-2-carboxylic acid?
6-methyl-5-(2,2,3,3-tetrafluoropropoxy)pyrazine-2-carboxylic acid has a molecular weight of 268.17 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-(2,2,3,3-tetrafluoropropoxy)pyrazine-2-carboxylic acid is sourced from PubChem (CID 150990891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).