[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methanamine

C26H19F6NOS — CID 139246230

About [4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methanamine

[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methanamine (PubChem CID 139246230) has the molecular formula C26H19F6NOS and a molecular weight of 507.50 g/mol. Its IUPAC name is [4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methanamine.

Molecular Properties

• Compound Name: [4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methanamine
• PubChem CID: 139246230
• Molecular Formula: C26H19F6NOS
• Molecular Weight: 507.50 g/mol
• Exact Mass: 507.11
• IUPAC Name: [4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methanamine
• SMILES: Cc1oc2ccccc2c1C1=C(c2cc(-c3ccc(CN)cc3)sc2C)C(F)(F)C(F)(F)C1(F)F
• InChI: InChI=1S/C26H19F6NOS/c1-13-21(17-5-3-4-6-19(17)34-13)23-22(24(27,28)26(31,32)25(23,29)30)18-11-20(35-14(18)2)16-9-7-15(12-33)8-10-16/h3-11H,12,33H2,1-2H3
• InChIKey: OFZCFIQRQXJGFF-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 39.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.50
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methanamine?

The IUPAC name of [4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methanamine (CID 139246230) is [4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methanamine.

What is the SMILES notation for [4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methanamine?

The canonical SMILES for [4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methanamine is Cc1oc2ccccc2c1C1=C(c2cc(-c3ccc(CN)cc3)sc2C)C(F)(F)C(F)(F)C1(F)F.

What is the InChIKey of [4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methanamine?

The InChIKey is OFZCFIQRQXJGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F6NOS/c1-13-21(17-5-3-4-6-19(17)34-13)23-22(24(27,28)26(31,32)25(23,29)30)18-11-20(35-14(18)2)16-9-7-15(12-33)8-10-16/h3-11H,12,33H2,1-2H3.

What are the key properties of [4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methanamine?

[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methanamine has a molecular weight of 507.50 g/mol, XLogP of 8.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methanamine is sourced from PubChem (CID 139246230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).