2-(4-fluorobut-2-ynoxy)-5-methylpyrazine

C9H9FN2O — CID 70235062

IUPAC2-(4-fluorobut-2-ynoxy)-5-methylpyrazine
SMILESCc1cnc(OCC#CCF)cn1
InChIInChI=1S/C9H9FN2O/c1-8-6-12-9(7-11-8)13-5-3-2-4-10/h6-7H,4-5H2,1H3
InChIKeyIYCSGZDRDIEVHQ-UHFFFAOYSA-N
MW180.18 g/mol
LogP1.14
Rot. Bonds2

About 2-(4-fluorobut-2-ynoxy)-5-methylpyrazine

2-(4-fluorobut-2-ynoxy)-5-methylpyrazine (PubChem CID 70235062) has the molecular formula C9H9FN2O and a molecular weight of 180.18 g/mol. Its IUPAC name is 2-(4-fluorobut-2-ynoxy)-5-methylpyrazine.

Molecular Properties

Compound Name2-(4-fluorobut-2-ynoxy)-5-methylpyrazine
PubChem CID70235062
Molecular FormulaC9H9FN2O
Molecular Weight180.18 g/mol
Exact Mass180.07
IUPAC Name2-(4-fluorobut-2-ynoxy)-5-methylpyrazine
SMILESCc1cnc(OCC#CCF)cn1
InChIInChI=1S/C9H9FN2O/c1-8-6-12-9(7-11-8)13-5-3-2-4-10/h6-7H,4-5H2,1H3
InChIKeyIYCSGZDRDIEVHQ-UHFFFAOYSA-N
XLogP1.14
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-fluorobut-2-ynoxy)-5-methylpyrazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorobut-2-ynoxy)-5-methylpyrazine?
The IUPAC name of 2-(4-fluorobut-2-ynoxy)-5-methylpyrazine (CID 70235062) is 2-(4-fluorobut-2-ynoxy)-5-methylpyrazine.
What is the SMILES notation for 2-(4-fluorobut-2-ynoxy)-5-methylpyrazine?
The canonical SMILES for 2-(4-fluorobut-2-ynoxy)-5-methylpyrazine is Cc1cnc(OCC#CCF)cn1.
What is the InChIKey of 2-(4-fluorobut-2-ynoxy)-5-methylpyrazine?
The InChIKey is IYCSGZDRDIEVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2O/c1-8-6-12-9(7-11-8)13-5-3-2-4-10/h6-7H,4-5H2,1H3.
What are the key properties of 2-(4-fluorobut-2-ynoxy)-5-methylpyrazine?
2-(4-fluorobut-2-ynoxy)-5-methylpyrazine has a molecular weight of 180.18 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorobut-2-ynoxy)-5-methylpyrazine is sourced from PubChem (CID 70235062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).