2-(fluoromethyl)-1-(3-methylpyrazin-2-yl)but-3-en-1-ol

C₁₀H₁₃FN₂O — CID 177210094

About 2-(fluoromethyl)-1-(3-methylpyrazin-2-yl)but-3-en-1-ol

2-(fluoromethyl)-1-(3-methylpyrazin-2-yl)but-3-en-1-ol (PubChem CID 177210094) has the molecular formula C₁₀H₁₃FN₂O and a molecular weight of 196.22 g/mol. Its IUPAC name is 2-(fluoromethyl)-1-(3-methylpyrazin-2-yl)but-3-en-1-ol.

Molecular Properties

• Compound Name: 2-(fluoromethyl)-1-(3-methylpyrazin-2-yl)but-3-en-1-ol
• PubChem CID: 177210094
• Molecular Formula: C₁₀H₁₃FN₂O
• Molecular Weight: 196.22 g/mol
• Exact Mass: 196.10
• IUPAC Name: 2-(fluoromethyl)-1-(3-methylpyrazin-2-yl)but-3-en-1-ol
• SMILES: C=CC(CF)C(O)c1nccnc1C
• InChI: InChI=1S/C10H13FN2O/c1-3-8(6-11)10(14)9-7(2)12-4-5-13-9/h3-5,8,10,14H,1,6H2,2H3
• InChIKey: UDYSQUBKCPHIOC-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 46.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	196.22
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(fluoromethyl)-1-(3-methylpyrazin-2-yl)but-3-en-1-ol?

The IUPAC name of 2-(fluoromethyl)-1-(3-methylpyrazin-2-yl)but-3-en-1-ol (CID 177210094) is 2-(fluoromethyl)-1-(3-methylpyrazin-2-yl)but-3-en-1-ol.

What is the SMILES notation for 2-(fluoromethyl)-1-(3-methylpyrazin-2-yl)but-3-en-1-ol?

The canonical SMILES for 2-(fluoromethyl)-1-(3-methylpyrazin-2-yl)but-3-en-1-ol is C=CC(CF)C(O)c1nccnc1C.

What is the InChIKey of 2-(fluoromethyl)-1-(3-methylpyrazin-2-yl)but-3-en-1-ol?

The InChIKey is UDYSQUBKCPHIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O/c1-3-8(6-11)10(14)9-7(2)12-4-5-13-9/h3-5,8,10,14H,1,6H2,2H3.

What are the key properties of 2-(fluoromethyl)-1-(3-methylpyrazin-2-yl)but-3-en-1-ol?

2-(fluoromethyl)-1-(3-methylpyrazin-2-yl)but-3-en-1-ol has a molecular weight of 196.22 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(fluoromethyl)-1-(3-methylpyrazin-2-yl)but-3-en-1-ol is sourced from PubChem (CID 177210094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177210094 — identifiers, structure, computed properties (public domain)

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