N-[[2-(3-bromothiophen-2-yl)-4-fluorophenyl]methyl]propan-1-amine

C₁₄H₁₅BrFNS — CID 114060312

About N-[[2-(3-bromothiophen-2-yl)-4-fluorophenyl]methyl]propan-1-amine

N-[[2-(3-bromothiophen-2-yl)-4-fluorophenyl]methyl]propan-1-amine (PubChem CID 114060312) has the molecular formula C₁₄H₁₅BrFNS and a molecular weight of 328.25 g/mol. Its IUPAC name is N-[[2-(3-bromothiophen-2-yl)-4-fluorophenyl]methyl]propan-1-amine.

Molecular Properties

• Compound Name: N-[[2-(3-bromothiophen-2-yl)-4-fluorophenyl]methyl]propan-1-amine
• PubChem CID: 114060312
• Molecular Formula: C₁₄H₁₅BrFNS
• Molecular Weight: 328.25 g/mol
• Exact Mass: 327.01
• IUPAC Name: N-[[2-(3-bromothiophen-2-yl)-4-fluorophenyl]methyl]propan-1-amine
• SMILES: CCCNCc1ccc(F)cc1-c1sccc1Br
• InChI: InChI=1S/C14H15BrFNS/c1-2-6-17-9-10-3-4-11(16)8-12(10)14-13(15)5-7-18-14/h3-5,7-8,17H,2,6,9H2,1H3
• InChIKey: GVEZGMUJXWWTJR-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	328.25
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-bromothiophen-2-yl)-4-fluorophenyl]methyl]propan-1-amine?

The IUPAC name of N-[[2-(3-bromothiophen-2-yl)-4-fluorophenyl]methyl]propan-1-amine (CID 114060312) is N-[[2-(3-bromothiophen-2-yl)-4-fluorophenyl]methyl]propan-1-amine.

What is the SMILES notation for N-[[2-(3-bromothiophen-2-yl)-4-fluorophenyl]methyl]propan-1-amine?

The canonical SMILES for N-[[2-(3-bromothiophen-2-yl)-4-fluorophenyl]methyl]propan-1-amine is CCCNCc1ccc(F)cc1-c1sccc1Br.

What is the InChIKey of N-[[2-(3-bromothiophen-2-yl)-4-fluorophenyl]methyl]propan-1-amine?

The InChIKey is GVEZGMUJXWWTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFNS/c1-2-6-17-9-10-3-4-11(16)8-12(10)14-13(15)5-7-18-14/h3-5,7-8,17H,2,6,9H2,1H3.

What are the key properties of N-[[2-(3-bromothiophen-2-yl)-4-fluorophenyl]methyl]propan-1-amine?

N-[[2-(3-bromothiophen-2-yl)-4-fluorophenyl]methyl]propan-1-amine has a molecular weight of 328.25 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(3-bromothiophen-2-yl)-4-fluorophenyl]methyl]propan-1-amine is sourced from PubChem (CID 114060312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 114060312 — identifiers, structure, computed properties (public domain)

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