3-butoxy-5-fluoro-2-methylpyrazine

C9H13FN2O — CID 118005450

IUPAC3-butoxy-5-fluoro-2-methylpyrazine
SMILESCCCCOc1nc(F)cnc1C
InChIInChI=1S/C9H13FN2O/c1-3-4-5-13-9-7(2)11-6-8(10)12-9/h6H,3-5H2,1-2H3
InChIKeyGYUCEEXPKMQPAZ-UHFFFAOYSA-N
MW184.21 g/mol
LogP2.10
Rot. Bonds4

About 3-butoxy-5-fluoro-2-methylpyrazine

3-butoxy-5-fluoro-2-methylpyrazine (PubChem CID 118005450) has the molecular formula C9H13FN2O and a molecular weight of 184.21 g/mol. Its IUPAC name is 3-butoxy-5-fluoro-2-methylpyrazine.

Molecular Properties

Compound Name3-butoxy-5-fluoro-2-methylpyrazine
PubChem CID118005450
Molecular FormulaC9H13FN2O
Molecular Weight184.21 g/mol
Exact Mass184.10
IUPAC Name3-butoxy-5-fluoro-2-methylpyrazine
SMILESCCCCOc1nc(F)cnc1C
InChIInChI=1S/C9H13FN2O/c1-3-4-5-13-9-7(2)11-6-8(10)12-9/h6H,3-5H2,1-2H3
InChIKeyGYUCEEXPKMQPAZ-UHFFFAOYSA-N
XLogP2.10
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.21
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butoxy-5-fluoro-2-methylpyrazine?
The IUPAC name of 3-butoxy-5-fluoro-2-methylpyrazine (CID 118005450) is 3-butoxy-5-fluoro-2-methylpyrazine.
What is the SMILES notation for 3-butoxy-5-fluoro-2-methylpyrazine?
The canonical SMILES for 3-butoxy-5-fluoro-2-methylpyrazine is CCCCOc1nc(F)cnc1C.
What is the InChIKey of 3-butoxy-5-fluoro-2-methylpyrazine?
The InChIKey is GYUCEEXPKMQPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2O/c1-3-4-5-13-9-7(2)11-6-8(10)12-9/h6H,3-5H2,1-2H3.
What are the key properties of 3-butoxy-5-fluoro-2-methylpyrazine?
3-butoxy-5-fluoro-2-methylpyrazine has a molecular weight of 184.21 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-5-fluoro-2-methylpyrazine is sourced from PubChem (CID 118005450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).