2-(3-bromopropyl)-1-(difluoromethyl)-3-methylbenzene

C₁₁H₁₃BrF₂ — CID 118830984

About 2-(3-bromopropyl)-1-(difluoromethyl)-3-methylbenzene

2-(3-bromopropyl)-1-(difluoromethyl)-3-methylbenzene (PubChem CID 118830984) has the molecular formula C₁₁H₁₃BrF₂ and a molecular weight of 263.12 g/mol. Its IUPAC name is 2-(3-bromopropyl)-1-(difluoromethyl)-3-methylbenzene.

Molecular Properties

• Compound Name: 2-(3-bromopropyl)-1-(difluoromethyl)-3-methylbenzene
• PubChem CID: 118830984
• Molecular Formula: C₁₁H₁₃BrF₂
• Molecular Weight: 263.12 g/mol
• Exact Mass: 262.02
• IUPAC Name: 2-(3-bromopropyl)-1-(difluoromethyl)-3-methylbenzene
• SMILES: Cc1cccc(C(F)F)c1CCCBr
• InChI: InChI=1S/C11H13BrF2/c1-8-4-2-5-10(11(13)14)9(8)6-3-7-12/h2,4-5,11H,3,6-7H2,1H3
• InChIKey: AZVJCPLSRIVFLA-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	263.12
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropyl)-1-(difluoromethyl)-3-methylbenzene?

The IUPAC name of 2-(3-bromopropyl)-1-(difluoromethyl)-3-methylbenzene (CID 118830984) is 2-(3-bromopropyl)-1-(difluoromethyl)-3-methylbenzene.

What is the SMILES notation for 2-(3-bromopropyl)-1-(difluoromethyl)-3-methylbenzene?

The canonical SMILES for 2-(3-bromopropyl)-1-(difluoromethyl)-3-methylbenzene is Cc1cccc(C(F)F)c1CCCBr.

What is the InChIKey of 2-(3-bromopropyl)-1-(difluoromethyl)-3-methylbenzene?

The InChIKey is AZVJCPLSRIVFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF2/c1-8-4-2-5-10(11(13)14)9(8)6-3-7-12/h2,4-5,11H,3,6-7H2,1H3.

What are the key properties of 2-(3-bromopropyl)-1-(difluoromethyl)-3-methylbenzene?

2-(3-bromopropyl)-1-(difluoromethyl)-3-methylbenzene has a molecular weight of 263.12 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromopropyl)-1-(difluoromethyl)-3-methylbenzene is sourced from PubChem (CID 118830984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118830984 — identifiers, structure, computed properties (public domain)

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