1-[3-(3-bromo-5-fluorophenoxy)phenyl]-N-ethylethanamine

C₁₆H₁₇BrFNO — CID 81331400

About 1-[3-(3-bromo-5-fluorophenoxy)phenyl]-N-ethylethanamine

1-[3-(3-bromo-5-fluorophenoxy)phenyl]-N-ethylethanamine (PubChem CID 81331400) has the molecular formula C₁₆H₁₇BrFNO and a molecular weight of 338.22 g/mol. Its IUPAC name is 1-[3-(3-bromo-5-fluorophenoxy)phenyl]-N-ethylethanamine.

Molecular Properties

• Compound Name: 1-[3-(3-bromo-5-fluorophenoxy)phenyl]-N-ethylethanamine
• PubChem CID: 81331400
• Molecular Formula: C₁₆H₁₇BrFNO
• Molecular Weight: 338.22 g/mol
• Exact Mass: 337.05
• IUPAC Name: 1-[3-(3-bromo-5-fluorophenoxy)phenyl]-N-ethylethanamine
• SMILES: CCNC(C)c1cccc(Oc2cc(F)cc(Br)c2)c1
• InChI: InChI=1S/C16H17BrFNO/c1-3-19-11(2)12-5-4-6-15(7-12)20-16-9-13(17)8-14(18)10-16/h4-11,19H,3H2,1-2H3
• InChIKey: RFLULIGGNNEONO-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 21.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	338.22
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-bromo-5-fluorophenoxy)phenyl]-N-ethylethanamine?

The IUPAC name of 1-[3-(3-bromo-5-fluorophenoxy)phenyl]-N-ethylethanamine (CID 81331400) is 1-[3-(3-bromo-5-fluorophenoxy)phenyl]-N-ethylethanamine.

What is the SMILES notation for 1-[3-(3-bromo-5-fluorophenoxy)phenyl]-N-ethylethanamine?

The canonical SMILES for 1-[3-(3-bromo-5-fluorophenoxy)phenyl]-N-ethylethanamine is CCNC(C)c1cccc(Oc2cc(F)cc(Br)c2)c1.

What is the InChIKey of 1-[3-(3-bromo-5-fluorophenoxy)phenyl]-N-ethylethanamine?

The InChIKey is RFLULIGGNNEONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO/c1-3-19-11(2)12-5-4-6-15(7-12)20-16-9-13(17)8-14(18)10-16/h4-11,19H,3H2,1-2H3.

What are the key properties of 1-[3-(3-bromo-5-fluorophenoxy)phenyl]-N-ethylethanamine?

1-[3-(3-bromo-5-fluorophenoxy)phenyl]-N-ethylethanamine has a molecular weight of 338.22 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3-bromo-5-fluorophenoxy)phenyl]-N-ethylethanamine is sourced from PubChem (CID 81331400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 81331400 — identifiers, structure, computed properties (public domain)

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