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

C23H16F6OS — CID 102577263

IUPAC3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxyphenyl)cyclopenten-1-yl]-2-methyl-5-phenylthiophene
SMILESCOc1ccccc1C1=C(c2cc(-c3ccccc3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C23H16F6OS/c1-13-16(12-18(31-13)14-8-4-3-5-9-14)20-19(15-10-6-7-11-17(15)30-2)21(24,25)23(28,29)22(20,26)27/h3-12H,1-2H3
InChIKeyRDLUIZCTRKPFAS-UHFFFAOYSA-N
MW454.44 g/mol
LogP7.56
Rot. Bonds4

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

3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxyphenyl)cyclopenten-1-yl]-2-methyl-5-phenylthiophene (PubChem CID 102577263) has the molecular formula C23H16F6OS and a molecular weight of 454.44 g/mol. Its IUPAC name is 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxyphenyl)cyclopenten-1-yl]-2-methyl-5-phenylthiophene.

Molecular Properties

Compound Name3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxyphenyl)cyclopenten-1-yl]-2-methyl-5-phenylthiophene
PubChem CID102577263
Molecular FormulaC23H16F6OS
Molecular Weight454.44 g/mol
Exact Mass454.08
IUPAC Name3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxyphenyl)cyclopenten-1-yl]-2-methyl-5-phenylthiophene
SMILESCOc1ccccc1C1=C(c2cc(-c3ccccc3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C23H16F6OS/c1-13-16(12-18(31-13)14-8-4-3-5-9-14)20-19(15-10-6-7-11-17(15)30-2)21(24,25)23(28,29)22(20,26)27/h3-12H,1-2H3
InChIKeyRDLUIZCTRKPFAS-UHFFFAOYSA-N
XLogP7.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.44
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxyphenyl)cyclopenten-1-yl]-2-methyl-5-phenylthiophene?
The IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxyphenyl)cyclopenten-1-yl]-2-methyl-5-phenylthiophene (CID 102577263) is 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxyphenyl)cyclopenten-1-yl]-2-methyl-5-phenylthiophene.
What is the SMILES notation for 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxyphenyl)cyclopenten-1-yl]-2-methyl-5-phenylthiophene?
The canonical SMILES for 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxyphenyl)cyclopenten-1-yl]-2-methyl-5-phenylthiophene is COc1ccccc1C1=C(c2cc(-c3ccccc3)sc2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxyphenyl)cyclopenten-1-yl]-2-methyl-5-phenylthiophene?
The InChIKey is RDLUIZCTRKPFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F6OS/c1-13-16(12-18(31-13)14-8-4-3-5-9-14)20-19(15-10-6-7-11-17(15)30-2)21(24,25)23(28,29)22(20,26)27/h3-12H,1-2H3.
What are the key properties of 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxyphenyl)cyclopenten-1-yl]-2-methyl-5-phenylthiophene?
3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxyphenyl)cyclopenten-1-yl]-2-methyl-5-phenylthiophene has a molecular weight of 454.44 g/mol, XLogP of 7.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxyphenyl)cyclopenten-1-yl]-2-methyl-5-phenylthiophene is sourced from PubChem (CID 102577263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).