1-[bromo(diethoxy)methyl]-3-fluorobenzene

C₁₁H₁₄BrFO₂ — CID 66965298

About 1-[bromo(diethoxy)methyl]-3-fluorobenzene

1-[bromo(diethoxy)methyl]-3-fluorobenzene (PubChem CID 66965298) has the molecular formula C₁₁H₁₄BrFO₂ and a molecular weight of 277.13 g/mol. Its IUPAC name is 1-[bromo(diethoxy)methyl]-3-fluorobenzene.

Molecular Properties

• Compound Name: 1-[bromo(diethoxy)methyl]-3-fluorobenzene
• PubChem CID: 66965298
• Molecular Formula: C₁₁H₁₄BrFO₂
• Molecular Weight: 277.13 g/mol
• Exact Mass: 276.02
• IUPAC Name: 1-[bromo(diethoxy)methyl]-3-fluorobenzene
• SMILES: CCOC(Br)(OCC)c1cccc(F)c1
• InChI: InChI=1S/C11H14BrFO2/c1-3-14-11(12,15-4-2)9-6-5-7-10(13)8-9/h5-8H,3-4H2,1-2H3
• InChIKey: GDWQVKMYPWSPIM-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	277.13
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[bromo(diethoxy)methyl]-3-fluorobenzene?

The IUPAC name of 1-[bromo(diethoxy)methyl]-3-fluorobenzene (CID 66965298) is 1-[bromo(diethoxy)methyl]-3-fluorobenzene.

What is the SMILES notation for 1-[bromo(diethoxy)methyl]-3-fluorobenzene?

The canonical SMILES for 1-[bromo(diethoxy)methyl]-3-fluorobenzene is CCOC(Br)(OCC)c1cccc(F)c1.

What is the InChIKey of 1-[bromo(diethoxy)methyl]-3-fluorobenzene?

The InChIKey is GDWQVKMYPWSPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFO2/c1-3-14-11(12,15-4-2)9-6-5-7-10(13)8-9/h5-8H,3-4H2,1-2H3.

What are the key properties of 1-[bromo(diethoxy)methyl]-3-fluorobenzene?

1-[bromo(diethoxy)methyl]-3-fluorobenzene has a molecular weight of 277.13 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[bromo(diethoxy)methyl]-3-fluorobenzene is sourced from PubChem (CID 66965298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 66965298 — identifiers, structure, computed properties (public domain)

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