CID 156818597

C₁₂H₁₆B₂FNO — CID 156818597

About CID 156818597

CID 156818597 (PubChem CID 156818597) has the molecular formula C₁₂H₁₆B₂FNO and a molecular weight of 230.89 g/mol.

Molecular Properties

• Compound Name: CID 156818597
• PubChem CID: 156818597
• Molecular Formula: C₁₂H₁₆B₂FNO
• Molecular Weight: 230.89 g/mol
• Exact Mass: 231.14
• IUPAC Name: —
• SMILES: CC.[B]C1([B])OCc2ncc(C)cc2C1(C)F
• InChI: InChI=1S/C10H10B2FNO.C2H6/c1-6-3-7-8(14-4-6)5-15-10(11,12)9(7,2)13;1-2/h3-4H,5H2,1-2H3;1-2H3
• InChIKey: CEBASEABLAZOAT-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 22.12 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	230.89
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 156818597?

The IUPAC name of CID 156818597 (CID 156818597) is not available.

What is the SMILES notation for CID 156818597?

The canonical SMILES for CID 156818597 is CC.[B]C1([B])OCc2ncc(C)cc2C1(C)F.

What is the InChIKey of CID 156818597?

The InChIKey is CEBASEABLAZOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10B2FNO.C2H6/c1-6-3-7-8(14-4-6)5-15-10(11,12)9(7,2)13;1-2/h3-4H,5H2,1-2H3;1-2H3.

What are the key properties of CID 156818597?

CID 156818597 has a molecular weight of 230.89 g/mol, XLogP of 2.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for CID 156818597 is sourced from PubChem (CID 156818597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156818597 — identifiers, structure, computed properties (public domain)

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