1-fluoro-2-(1-isocyanatopropan-2-yloxy)benzene

C₁₀H₁₀FNO₂ — CID 84773332

About 1-fluoro-2-(1-isocyanatopropan-2-yloxy)benzene

1-fluoro-2-(1-isocyanatopropan-2-yloxy)benzene (PubChem CID 84773332) has the molecular formula C₁₀H₁₀FNO₂ and a molecular weight of 195.19 g/mol. Its IUPAC name is 1-fluoro-2-(1-isocyanatopropan-2-yloxy)benzene.

Molecular Properties

• Compound Name: 1-fluoro-2-(1-isocyanatopropan-2-yloxy)benzene
• PubChem CID: 84773332
• Molecular Formula: C₁₀H₁₀FNO₂
• Molecular Weight: 195.19 g/mol
• Exact Mass: 195.07
• IUPAC Name: 1-fluoro-2-(1-isocyanatopropan-2-yloxy)benzene
• SMILES: CC(CN=C=O)Oc1ccccc1F
• InChI: InChI=1S/C10H10FNO2/c1-8(6-12-7-13)14-10-5-3-2-4-9(10)11/h2-5,8H,6H2,1H3
• InChIKey: ZMANJIHFMMEGLS-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 38.66 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	195.19
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 1-fluoro-2-(1-isocyanatopropan-2-yloxy)benzene?

The IUPAC name of 1-fluoro-2-(1-isocyanatopropan-2-yloxy)benzene (CID 84773332) is 1-fluoro-2-(1-isocyanatopropan-2-yloxy)benzene.

What is the SMILES notation for 1-fluoro-2-(1-isocyanatopropan-2-yloxy)benzene?

The canonical SMILES for 1-fluoro-2-(1-isocyanatopropan-2-yloxy)benzene is CC(CN=C=O)Oc1ccccc1F.

What is the InChIKey of 1-fluoro-2-(1-isocyanatopropan-2-yloxy)benzene?

The InChIKey is ZMANJIHFMMEGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO2/c1-8(6-12-7-13)14-10-5-3-2-4-9(10)11/h2-5,8H,6H2,1H3.

What are the key properties of 1-fluoro-2-(1-isocyanatopropan-2-yloxy)benzene?

1-fluoro-2-(1-isocyanatopropan-2-yloxy)benzene has a molecular weight of 195.19 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-fluoro-2-(1-isocyanatopropan-2-yloxy)benzene is sourced from PubChem (CID 84773332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 84773332 — identifiers, structure, computed properties (public domain)

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