Fluorobenzene;isocyanatoethane

C₉H₁₀FNO — CID 174836485

About Fluorobenzene;isocyanatoethane

Fluorobenzene;isocyanatoethane (PubChem CID 174836485) has the molecular formula C₉H₁₀FNO and a molecular weight of 167.18 g/mol. Its IUPAC name is fluorobenzene;isocyanatoethane.

Molecular Properties

• Compound Name: Fluorobenzene;isocyanatoethane
• PubChem CID: 174836485
• Molecular Formula: C₉H₁₀FNO
• Molecular Weight: 167.18 g/mol
• Exact Mass: 167.07
• IUPAC Name: fluorobenzene;isocyanatoethane
• SMILES: CCN=C=O.Fc1ccccc1
• InChI: InChI=1S/C6H5F.C3H5NO/c7-6-4-2-1-3-5-6;1-2-4-3-5/h1-5H;2H2,1H3
• InChIKey: ZZLRWXLWEAOZLO-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 29.43 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	167.18
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Fluorobenzene;isocyanatoethane?

The IUPAC name of Fluorobenzene;isocyanatoethane (CID 174836485) is fluorobenzene;isocyanatoethane.

What is the SMILES notation for Fluorobenzene;isocyanatoethane?

The canonical SMILES for Fluorobenzene;isocyanatoethane is CCN=C=O.Fc1ccccc1.

What is the InChIKey of Fluorobenzene;isocyanatoethane?

The InChIKey is ZZLRWXLWEAOZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F.C3H5NO/c7-6-4-2-1-3-5-6;1-2-4-3-5/h1-5H;2H2,1H3.

What are the key properties of Fluorobenzene;isocyanatoethane?

Fluorobenzene;isocyanatoethane has a molecular weight of 167.18 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Fluorobenzene;isocyanatoethane is sourced from PubChem (CID 174836485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 174836485 — identifiers, structure, computed properties (public domain)

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