5-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrazine-2-carboxylic acid

C9H7F4N3O2 — CID 122058186

IUPAC5-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(N2CC(F)(F)C(F)(F)C2)cn1
InChIInChI=1S/C9H7F4N3O2/c10-8(11)3-16(4-9(8,12)13)6-2-14-5(1-15-6)7(17)18/h1-2H,3-4H2,(H,17,18)
InChIKeyHEGITRWBAWMWMM-UHFFFAOYSA-N
MW265.17 g/mol
LogP1.27
Rot. Bonds2

About 5-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrazine-2-carboxylic acid

5-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrazine-2-carboxylic acid (PubChem CID 122058186) has the molecular formula C9H7F4N3O2 and a molecular weight of 265.17 g/mol. Its IUPAC name is 5-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrazine-2-carboxylic acid
PubChem CID122058186
Molecular FormulaC9H7F4N3O2
Molecular Weight265.17 g/mol
Exact Mass265.05
IUPAC Name5-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(N2CC(F)(F)C(F)(F)C2)cn1
InChIInChI=1S/C9H7F4N3O2/c10-8(11)3-16(4-9(8,12)13)6-2-14-5(1-15-6)7(17)18/h1-2H,3-4H2,(H,17,18)
InChIKeyHEGITRWBAWMWMM-UHFFFAOYSA-N
XLogP1.27
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.17
LogP ≤ 51.27
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 5-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrazine-2-carboxylic acid?
The IUPAC name of 5-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrazine-2-carboxylic acid (CID 122058186) is 5-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrazine-2-carboxylic acid?
The canonical SMILES for 5-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrazine-2-carboxylic acid is O=C(O)c1cnc(N2CC(F)(F)C(F)(F)C2)cn1.
What is the InChIKey of 5-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrazine-2-carboxylic acid?
The InChIKey is HEGITRWBAWMWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F4N3O2/c10-8(11)3-16(4-9(8,12)13)6-2-14-5(1-15-6)7(17)18/h1-2H,3-4H2,(H,17,18).
What are the key properties of 5-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrazine-2-carboxylic acid?
5-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrazine-2-carboxylic acid has a molecular weight of 265.17 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrazine-2-carboxylic acid is sourced from PubChem (CID 122058186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).