3-[3,3,4,4,5,5-hexafluoro-2-[2-(trifluoromethyl)phenyl]cyclopenten-1-yl]-2-methyl-5-phenylthiophene

C23H13F9S — CID 102577266

About 3-[3,3,4,4,5,5-hexafluoro-2-[2-(trifluoromethyl)phenyl]cyclopenten-1-yl]-2-methyl-5-phenylthiophene

3-[3,3,4,4,5,5-hexafluoro-2-[2-(trifluoromethyl)phenyl]cyclopenten-1-yl]-2-methyl-5-phenylthiophene (PubChem CID 102577266) has the molecular formula C23H13F9S and a molecular weight of 492.41 g/mol. Its IUPAC name is 3-[3,3,4,4,5,5-hexafluoro-2-[2-(trifluoromethyl)phenyl]cyclopenten-1-yl]-2-methyl-5-phenylthiophene.

Molecular Properties

• Compound Name: 3-[3,3,4,4,5,5-hexafluoro-2-[2-(trifluoromethyl)phenyl]cyclopenten-1-yl]-2-methyl-5-phenylthiophene
• PubChem CID: 102577266
• Molecular Formula: C23H13F9S
• Molecular Weight: 492.41 g/mol
• Exact Mass: 492.06
• IUPAC Name: 3-[3,3,4,4,5,5-hexafluoro-2-[2-(trifluoromethyl)phenyl]cyclopenten-1-yl]-2-methyl-5-phenylthiophene
• SMILES: Cc1sc(-c2ccccc2)cc1C1=C(c2ccccc2C(F)(F)F)C(F)(F)C(F)(F)C1(F)F
• InChI: InChI=1S/C23H13F9S/c1-12-15(11-17(33-12)13-7-3-2-4-8-13)19-18(20(24,25)23(31,32)21(19,26)27)14-9-5-6-10-16(14)22(28,29)30/h2-11H,1H3
• InChIKey: SJBFJELRBBHFEF-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.41
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-[2-(trifluoromethyl)phenyl]cyclopenten-1-yl]-2-methyl-5-phenylthiophene (CID 102577266) is 3-[3,3,4,4,5,5-hexafluoro-2-[2-(trifluoromethyl)phenyl]cyclopenten-1-yl]-2-methyl-5-phenylthiophene.

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

The canonical SMILES for 3-[3,3,4,4,5,5-hexafluoro-2-[2-(trifluoromethyl)phenyl]cyclopenten-1-yl]-2-methyl-5-phenylthiophene is Cc1sc(-c2ccccc2)cc1C1=C(c2ccccc2C(F)(F)F)C(F)(F)C(F)(F)C1(F)F.

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

The InChIKey is SJBFJELRBBHFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F9S/c1-12-15(11-17(33-12)13-7-3-2-4-8-13)19-18(20(24,25)23(31,32)21(19,26)27)14-9-5-6-10-16(14)22(28,29)30/h2-11H,1H3.

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

3-[3,3,4,4,5,5-hexafluoro-2-[2-(trifluoromethyl)phenyl]cyclopenten-1-yl]-2-methyl-5-phenylthiophene has a molecular weight of 492.41 g/mol, XLogP of 8.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,3,4,4,5,5-hexafluoro-2-[2-(trifluoromethyl)phenyl]cyclopenten-1-yl]-2-methyl-5-phenylthiophene is sourced from PubChem (CID 102577266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).