N-[2-[3-(2,3-dimethyl-1-benzofuran-5-yl)-5-(trifluoromethyl)phenoxy]ethyl]-1-(3-methoxyphenyl)ethanamine

C28H28F3NO3 — CID 123860631

About N-[2-[3-(2,3-dimethyl-1-benzofuran-5-yl)-5-(trifluoromethyl)phenoxy]ethyl]-1-(3-methoxyphenyl)ethanamine

N-[2-[3-(2,3-dimethyl-1-benzofuran-5-yl)-5-(trifluoromethyl)phenoxy]ethyl]-1-(3-methoxyphenyl)ethanamine (PubChem CID 123860631) has the molecular formula C28H28F3NO3 and a molecular weight of 483.53 g/mol. Its IUPAC name is N-[2-[3-(2,3-dimethyl-1-benzofuran-5-yl)-5-(trifluoromethyl)phenoxy]ethyl]-1-(3-methoxyphenyl)ethanamine.

Molecular Properties

• Compound Name: N-[2-[3-(2,3-dimethyl-1-benzofuran-5-yl)-5-(trifluoromethyl)phenoxy]ethyl]-1-(3-methoxyphenyl)ethanamine
• PubChem CID: 123860631
• Molecular Formula: C28H28F3NO3
• Molecular Weight: 483.53 g/mol
• Exact Mass: 483.20
• IUPAC Name: N-[2-[3-(2,3-dimethyl-1-benzofuran-5-yl)-5-(trifluoromethyl)phenoxy]ethyl]-1-(3-methoxyphenyl)ethanamine
• SMILES: COc1cccc(C(C)NCCOc2cc(-c3ccc4oc(C)c(C)c4c3)cc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C28H28F3NO3/c1-17-19(3)35-27-9-8-21(15-26(17)27)22-12-23(28(29,30)31)16-25(14-22)34-11-10-32-18(2)20-6-5-7-24(13-20)33-4/h5-9,12-16,18,32H,10-11H2,1-4H3
• InChIKey: LFQUVDIXLIBKMN-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 43.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.53
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(2,3-dimethyl-1-benzofuran-5-yl)-5-(trifluoromethyl)phenoxy]ethyl]-1-(3-methoxyphenyl)ethanamine?

The IUPAC name of N-[2-[3-(2,3-dimethyl-1-benzofuran-5-yl)-5-(trifluoromethyl)phenoxy]ethyl]-1-(3-methoxyphenyl)ethanamine (CID 123860631) is N-[2-[3-(2,3-dimethyl-1-benzofuran-5-yl)-5-(trifluoromethyl)phenoxy]ethyl]-1-(3-methoxyphenyl)ethanamine.

What is the SMILES notation for N-[2-[3-(2,3-dimethyl-1-benzofuran-5-yl)-5-(trifluoromethyl)phenoxy]ethyl]-1-(3-methoxyphenyl)ethanamine?

The canonical SMILES for N-[2-[3-(2,3-dimethyl-1-benzofuran-5-yl)-5-(trifluoromethyl)phenoxy]ethyl]-1-(3-methoxyphenyl)ethanamine is COc1cccc(C(C)NCCOc2cc(-c3ccc4oc(C)c(C)c4c3)cc(C(F)(F)F)c2)c1.

What is the InChIKey of N-[2-[3-(2,3-dimethyl-1-benzofuran-5-yl)-5-(trifluoromethyl)phenoxy]ethyl]-1-(3-methoxyphenyl)ethanamine?

The InChIKey is LFQUVDIXLIBKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3NO3/c1-17-19(3)35-27-9-8-21(15-26(17)27)22-12-23(28(29,30)31)16-25(14-22)34-11-10-32-18(2)20-6-5-7-24(13-20)33-4/h5-9,12-16,18,32H,10-11H2,1-4H3.

What are the key properties of N-[2-[3-(2,3-dimethyl-1-benzofuran-5-yl)-5-(trifluoromethyl)phenoxy]ethyl]-1-(3-methoxyphenyl)ethanamine?

N-[2-[3-(2,3-dimethyl-1-benzofuran-5-yl)-5-(trifluoromethyl)phenoxy]ethyl]-1-(3-methoxyphenyl)ethanamine has a molecular weight of 483.53 g/mol, XLogP of 7.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(2,3-dimethyl-1-benzofuran-5-yl)-5-(trifluoromethyl)phenoxy]ethyl]-1-(3-methoxyphenyl)ethanamine is sourced from PubChem (CID 123860631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).