(Z)-1-[4-[4-[[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]methyl]-5-methylthiophen-2-yl]phenoxy]but-2-en-2-amine

C32H27F6NOS2 — CID 144561510

About (Z)-1-[4-[4-[[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]methyl]-5-methylthiophen-2-yl]phenoxy]but-2-en-2-amine

(Z)-1-[4-[4-[[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]methyl]-5-methylthiophen-2-yl]phenoxy]but-2-en-2-amine (PubChem CID 144561510) has the molecular formula C32H27F6NOS2 and a molecular weight of 619.70 g/mol. Its IUPAC name is (Z)-1-[4-[4-[[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]methyl]-5-methylthiophen-2-yl]phenoxy]but-2-en-2-amine.

Molecular Properties

• Compound Name: (Z)-1-[4-[4-[[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]methyl]-5-methylthiophen-2-yl]phenoxy]but-2-en-2-amine
• PubChem CID: 144561510
• Molecular Formula: C32H27F6NOS2
• Molecular Weight: 619.70 g/mol
• Exact Mass: 619.14
• IUPAC Name: (Z)-1-[4-[4-[[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]methyl]-5-methylthiophen-2-yl]phenoxy]but-2-en-2-amine
• SMILES: C/C=C(\N)COc1ccc(-c2cc(CC3=C(c4cc(-c5ccccc5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1
• InChI: InChI=1S/C32H27F6NOS2/c1-4-23(39)17-40-24-12-10-21(11-13-24)27-15-22(18(2)41-27)14-26-29(31(35,36)32(37,38)30(26,33)34)25-16-28(42-19(25)3)20-8-6-5-7-9-20/h4-13,15-16H,14,17,39H2,1-3H3/b23-4-
• InChIKey: VLCBWVIGJAJVKE-WVHIBCRRSA-N
• XLogP: 9.92
• TPSA: 35.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.70
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-[4-[[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]methyl]-5-methylthiophen-2-yl]phenoxy]but-2-en-2-amine?

The IUPAC name of (Z)-1-[4-[4-[[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]methyl]-5-methylthiophen-2-yl]phenoxy]but-2-en-2-amine (CID 144561510) is (Z)-1-[4-[4-[[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]methyl]-5-methylthiophen-2-yl]phenoxy]but-2-en-2-amine.

What is the SMILES notation for (Z)-1-[4-[4-[[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]methyl]-5-methylthiophen-2-yl]phenoxy]but-2-en-2-amine?

The canonical SMILES for (Z)-1-[4-[4-[[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]methyl]-5-methylthiophen-2-yl]phenoxy]but-2-en-2-amine is C/C=C(\N)COc1ccc(-c2cc(CC3=C(c4cc(-c5ccccc5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1.

What is the InChIKey of (Z)-1-[4-[4-[[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]methyl]-5-methylthiophen-2-yl]phenoxy]but-2-en-2-amine?

The InChIKey is VLCBWVIGJAJVKE-WVHIBCRRSA-N. The full InChI is InChI=1S/C32H27F6NOS2/c1-4-23(39)17-40-24-12-10-21(11-13-24)27-15-22(18(2)41-27)14-26-29(31(35,36)32(37,38)30(26,33)34)25-16-28(42-19(25)3)20-8-6-5-7-9-20/h4-13,15-16H,14,17,39H2,1-3H3/b23-4-.

What are the key properties of (Z)-1-[4-[4-[[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]methyl]-5-methylthiophen-2-yl]phenoxy]but-2-en-2-amine?

(Z)-1-[4-[4-[[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]methyl]-5-methylthiophen-2-yl]phenoxy]but-2-en-2-amine has a molecular weight of 619.70 g/mol, XLogP of 9.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[4-[4-[[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]methyl]-5-methylthiophen-2-yl]phenoxy]but-2-en-2-amine is sourced from PubChem (CID 144561510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).