3-[4-[4-[2-[5-(4-butoxyphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]propan-1-amine

C34H33F6NO2S2 — CID 157115961

About 3-[4-[4-[2-[5-(4-butoxyphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]propan-1-amine

3-[4-[4-[2-[5-(4-butoxyphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]propan-1-amine (PubChem CID 157115961) has the molecular formula C34H33F6NO2S2 and a molecular weight of 665.76 g/mol. Its IUPAC name is 3-[4-[4-[2-[5-(4-butoxyphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]propan-1-amine.

Molecular Properties

• Compound Name: 3-[4-[4-[2-[5-(4-butoxyphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]propan-1-amine
• PubChem CID: 157115961
• Molecular Formula: C34H33F6NO2S2
• Molecular Weight: 665.76 g/mol
• Exact Mass: 665.19
• IUPAC Name: 3-[4-[4-[2-[5-(4-butoxyphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]propan-1-amine
• SMILES: CCCCOc1ccc(-c2cc(C3=C(c4cc(-c5ccc(OCCCN)cc5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1
• InChI: InChI=1S/C34H33F6NO2S2/c1-4-5-16-42-24-11-7-22(8-12-24)28-18-26(20(2)44-28)30-31(33(37,38)34(39,40)32(30,35)36)27-19-29(45-21(27)3)23-9-13-25(14-10-23)43-17-6-15-41/h7-14,18-19H,4-6,15-17,41H2,1-3H3
• InChIKey: PGWIJOQTBGJSSX-UHFFFAOYSA-N
• XLogP: 10.50
• TPSA: 44.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.76
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-[5-(4-butoxyphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]propan-1-amine?

The IUPAC name of 3-[4-[4-[2-[5-(4-butoxyphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]propan-1-amine (CID 157115961) is 3-[4-[4-[2-[5-(4-butoxyphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]propan-1-amine.

What is the SMILES notation for 3-[4-[4-[2-[5-(4-butoxyphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]propan-1-amine?

The canonical SMILES for 3-[4-[4-[2-[5-(4-butoxyphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]propan-1-amine is CCCCOc1ccc(-c2cc(C3=C(c4cc(-c5ccc(OCCCN)cc5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1.

What is the InChIKey of 3-[4-[4-[2-[5-(4-butoxyphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]propan-1-amine?

The InChIKey is PGWIJOQTBGJSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F6NO2S2/c1-4-5-16-42-24-11-7-22(8-12-24)28-18-26(20(2)44-28)30-31(33(37,38)34(39,40)32(30,35)36)27-19-29(45-21(27)3)23-9-13-25(14-10-23)43-17-6-15-41/h7-14,18-19H,4-6,15-17,41H2,1-3H3.

What are the key properties of 3-[4-[4-[2-[5-(4-butoxyphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]propan-1-amine?

3-[4-[4-[2-[5-(4-butoxyphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]propan-1-amine has a molecular weight of 665.76 g/mol, XLogP of 10.50, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[2-[5-(4-butoxyphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]propan-1-amine is sourced from PubChem (CID 157115961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).