N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-chlorophenyl)ethanamine

C₁₅H₁₄Cl₂FN — CID 81143847

About N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-chlorophenyl)ethanamine

N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-chlorophenyl)ethanamine (PubChem CID 81143847) has the molecular formula C₁₅H₁₄Cl₂FN and a molecular weight of 298.19 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-chlorophenyl)ethanamine.

Molecular Properties

• Compound Name: N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-chlorophenyl)ethanamine
• PubChem CID: 81143847
• Molecular Formula: C₁₅H₁₄Cl₂FN
• Molecular Weight: 298.19 g/mol
• Exact Mass: 297.05
• IUPAC Name: N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-chlorophenyl)ethanamine
• SMILES: Fc1ccc(CNCCc2ccc(Cl)cc2)cc1Cl
• InChI: InChI=1S/C15H14Cl2FN/c16-13-4-1-11(2-5-13)7-8-19-10-12-3-6-15(18)14(17)9-12/h1-6,9,19H,7-8,10H2
• InChIKey: ZYYMCUKRNALBIJ-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	298.19
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-chlorophenyl)ethanamine?

The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-chlorophenyl)ethanamine (CID 81143847) is N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-chlorophenyl)ethanamine.

What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-chlorophenyl)ethanamine?

The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-chlorophenyl)ethanamine is Fc1ccc(CNCCc2ccc(Cl)cc2)cc1Cl.

What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-chlorophenyl)ethanamine?

The InChIKey is ZYYMCUKRNALBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2FN/c16-13-4-1-11(2-5-13)7-8-19-10-12-3-6-15(18)14(17)9-12/h1-6,9,19H,7-8,10H2.

What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-chlorophenyl)ethanamine?

N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-chlorophenyl)ethanamine has a molecular weight of 298.19 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-chlorophenyl)ethanamine is sourced from PubChem (CID 81143847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 81143847 — identifiers, structure, computed properties (public domain)

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