2-(3-bromo-4-chloroanilino)-2-(4-bromo-2-chlorophenyl)propanenitrile

C₁₅H₁₀Br₂Cl₂N₂ — CID 82776844

About 2-(3-bromo-4-chloroanilino)-2-(4-bromo-2-chlorophenyl)propanenitrile

2-(3-bromo-4-chloroanilino)-2-(4-bromo-2-chlorophenyl)propanenitrile (PubChem CID 82776844) has the molecular formula C₁₅H₁₀Br₂Cl₂N₂ and a molecular weight of 448.97 g/mol. Its IUPAC name is 2-(3-bromo-4-chloroanilino)-2-(4-bromo-2-chlorophenyl)propanenitrile.

Molecular Properties

• Compound Name: 2-(3-bromo-4-chloroanilino)-2-(4-bromo-2-chlorophenyl)propanenitrile
• PubChem CID: 82776844
• Molecular Formula: C₁₅H₁₀Br₂Cl₂N₂
• Molecular Weight: 448.97 g/mol
• Exact Mass: 445.86
• IUPAC Name: 2-(3-bromo-4-chloroanilino)-2-(4-bromo-2-chlorophenyl)propanenitrile
• SMILES: CC(C#N)(Nc1ccc(Cl)c(Br)c1)c1ccc(Br)cc1Cl
• InChI: InChI=1S/C15H10Br2Cl2N2/c1-15(8-20,11-4-2-9(16)6-14(11)19)21-10-3-5-13(18)12(17)7-10/h2-7,21H,1H3
• InChIKey: DOPPSZDBKBKFNK-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 35.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.97
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-chloroanilino)-2-(4-bromo-2-chlorophenyl)propanenitrile?

The IUPAC name of 2-(3-bromo-4-chloroanilino)-2-(4-bromo-2-chlorophenyl)propanenitrile (CID 82776844) is 2-(3-bromo-4-chloroanilino)-2-(4-bromo-2-chlorophenyl)propanenitrile.

What is the SMILES notation for 2-(3-bromo-4-chloroanilino)-2-(4-bromo-2-chlorophenyl)propanenitrile?

The canonical SMILES for 2-(3-bromo-4-chloroanilino)-2-(4-bromo-2-chlorophenyl)propanenitrile is CC(C#N)(Nc1ccc(Cl)c(Br)c1)c1ccc(Br)cc1Cl.

What is the InChIKey of 2-(3-bromo-4-chloroanilino)-2-(4-bromo-2-chlorophenyl)propanenitrile?

The InChIKey is DOPPSZDBKBKFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Br2Cl2N2/c1-15(8-20,11-4-2-9(16)6-14(11)19)21-10-3-5-13(18)12(17)7-10/h2-7,21H,1H3.

What are the key properties of 2-(3-bromo-4-chloroanilino)-2-(4-bromo-2-chlorophenyl)propanenitrile?

2-(3-bromo-4-chloroanilino)-2-(4-bromo-2-chlorophenyl)propanenitrile has a molecular weight of 448.97 g/mol, XLogP of 6.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromo-4-chloroanilino)-2-(4-bromo-2-chlorophenyl)propanenitrile is sourced from PubChem (CID 82776844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 82776844 — identifiers, structure, computed properties (public domain)

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