[4-(methoxymethyl)phenyl] N-fluorocarbamate;molecular fluorine

C₉H₁₀F₉NO₃ — CID 91256621

About [4-(methoxymethyl)phenyl] N-fluorocarbamate;molecular fluorine

[4-(methoxymethyl)phenyl] N-fluorocarbamate;molecular fluorine (PubChem CID 91256621) has the molecular formula C₉H₁₀F₉NO₃ and a molecular weight of 351.17 g/mol. Its IUPAC name is [4-(methoxymethyl)phenyl] N-fluorocarbamate;molecular fluorine.

Molecular Properties

• Compound Name: [4-(methoxymethyl)phenyl] N-fluorocarbamate;molecular fluorine
• PubChem CID: 91256621
• Molecular Formula: C₉H₁₀F₉NO₃
• Molecular Weight: 351.17 g/mol
• Exact Mass: 351.05
• IUPAC Name: [4-(methoxymethyl)phenyl] N-fluorocarbamate;molecular fluorine
• SMILES: COCc1ccc(OC(=O)NF)cc1.FF.FF.FF.FF
• InChI: InChI=1S/C9H10FNO3.4F2/c1-13-6-7-2-4-8(5-3-7)14-9(12)11-10;4*1-2/h2-5H,6H2,1H3,(H,11,12)
• InChIKey: HRHIBUXAHPUDKL-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	351.17
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(methoxymethyl)phenyl] N-fluorocarbamate;molecular fluorine?

The IUPAC name of [4-(methoxymethyl)phenyl] N-fluorocarbamate;molecular fluorine (CID 91256621) is [4-(methoxymethyl)phenyl] N-fluorocarbamate;molecular fluorine.

What is the SMILES notation for [4-(methoxymethyl)phenyl] N-fluorocarbamate;molecular fluorine?

The canonical SMILES for [4-(methoxymethyl)phenyl] N-fluorocarbamate;molecular fluorine is COCc1ccc(OC(=O)NF)cc1.FF.FF.FF.FF.

What is the InChIKey of [4-(methoxymethyl)phenyl] N-fluorocarbamate;molecular fluorine?

The InChIKey is HRHIBUXAHPUDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO3.4F2/c1-13-6-7-2-4-8(5-3-7)14-9(12)11-10;4*1-2/h2-5H,6H2,1H3,(H,11,12);;;;.

What are the key properties of [4-(methoxymethyl)phenyl] N-fluorocarbamate;molecular fluorine?

[4-(methoxymethyl)phenyl] N-fluorocarbamate;molecular fluorine has a molecular weight of 351.17 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(methoxymethyl)phenyl] N-fluorocarbamate;molecular fluorine is sourced from PubChem (CID 91256621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 91256621 — identifiers, structure, computed properties (public domain)

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