4-bromo-1-(bromomethyl)-2-(4-fluoro-3-methylphenoxy)benzene

C₁₄H₁₁Br₂FO — CID 107088968

About 4-bromo-1-(bromomethyl)-2-(4-fluoro-3-methylphenoxy)benzene

4-bromo-1-(bromomethyl)-2-(4-fluoro-3-methylphenoxy)benzene (PubChem CID 107088968) has the molecular formula C₁₄H₁₁Br₂FO and a molecular weight of 374.05 g/mol. Its IUPAC name is 4-bromo-1-(bromomethyl)-2-(4-fluoro-3-methylphenoxy)benzene.

Molecular Properties

• Compound Name: 4-bromo-1-(bromomethyl)-2-(4-fluoro-3-methylphenoxy)benzene
• PubChem CID: 107088968
• Molecular Formula: C₁₄H₁₁Br₂FO
• Molecular Weight: 374.05 g/mol
• Exact Mass: 371.92
• IUPAC Name: 4-bromo-1-(bromomethyl)-2-(4-fluoro-3-methylphenoxy)benzene
• SMILES: Cc1cc(Oc2cc(Br)ccc2CBr)ccc1F
• InChI: InChI=1S/C14H11Br2FO/c1-9-6-12(4-5-13(9)17)18-14-7-11(16)3-2-10(14)8-15/h2-7H,8H2,1H3
• InChIKey: JXKUFXROPKJVQO-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.05
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(bromomethyl)-2-(4-fluoro-3-methylphenoxy)benzene?

The IUPAC name of 4-bromo-1-(bromomethyl)-2-(4-fluoro-3-methylphenoxy)benzene (CID 107088968) is 4-bromo-1-(bromomethyl)-2-(4-fluoro-3-methylphenoxy)benzene.

What is the SMILES notation for 4-bromo-1-(bromomethyl)-2-(4-fluoro-3-methylphenoxy)benzene?

The canonical SMILES for 4-bromo-1-(bromomethyl)-2-(4-fluoro-3-methylphenoxy)benzene is Cc1cc(Oc2cc(Br)ccc2CBr)ccc1F.

What is the InChIKey of 4-bromo-1-(bromomethyl)-2-(4-fluoro-3-methylphenoxy)benzene?

The InChIKey is JXKUFXROPKJVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2FO/c1-9-6-12(4-5-13(9)17)18-14-7-11(16)3-2-10(14)8-15/h2-7H,8H2,1H3.

What are the key properties of 4-bromo-1-(bromomethyl)-2-(4-fluoro-3-methylphenoxy)benzene?

4-bromo-1-(bromomethyl)-2-(4-fluoro-3-methylphenoxy)benzene has a molecular weight of 374.05 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-1-(bromomethyl)-2-(4-fluoro-3-methylphenoxy)benzene is sourced from PubChem (CID 107088968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 107088968 — identifiers, structure, computed properties (public domain)

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