1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine

C₁₅H₁₈BrFN₂S — CID 81436521

About 1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine

1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine (PubChem CID 81436521) has the molecular formula C₁₅H₁₈BrFN₂S and a molecular weight of 357.29 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine.

Molecular Properties

• Compound Name: 1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
• PubChem CID: 81436521
• Molecular Formula: C₁₅H₁₈BrFN₂S
• Molecular Weight: 357.29 g/mol
• Exact Mass: 356.04
• IUPAC Name: 1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
• SMILES: CCN(Cc1cccs1)C(CN)c1ccc(Br)c(F)c1
• InChI: InChI=1S/C15H18BrFN2S/c1-2-19(10-12-4-3-7-20-12)15(9-18)11-5-6-13(16)14(17)8-11/h3-8,15H,2,9-10,18H2,1H3
• InChIKey: LFNFMPXJFGUNMQ-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 29.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.29
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine?

The IUPAC name of 1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine (CID 81436521) is 1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine.

What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine?

The canonical SMILES for 1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine is CCN(Cc1cccs1)C(CN)c1ccc(Br)c(F)c1.

What is the InChIKey of 1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine?

The InChIKey is LFNFMPXJFGUNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN2S/c1-2-19(10-12-4-3-7-20-12)15(9-18)11-5-6-13(16)14(17)8-11/h3-8,15H,2,9-10,18H2,1H3.

What are the key properties of 1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine?

1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine has a molecular weight of 357.29 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 81436521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 81436521 — identifiers, structure, computed properties (public domain)

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