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

C23H14F6OS — CID 87631885

IUPAC3-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-1-benzothiophen-2-yl)cyclopenten-1-yl]-2-methyl-1-benzofuran
SMILESCc1oc2ccccc2c1C1=C(c2sc3ccccc3c2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C23H14F6OS/c1-11-13-7-4-6-10-16(13)31-20(11)19-18(21(24,25)23(28,29)22(19,26)27)17-12(2)30-15-9-5-3-8-14(15)17/h3-10H,1-2H3
InChIKeyABWCCHDAOARWEB-UHFFFAOYSA-N
MW452.42 g/mol
LogP8.09
Rot. Bonds2

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

3-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-1-benzothiophen-2-yl)cyclopenten-1-yl]-2-methyl-1-benzofuran (PubChem CID 87631885) has the molecular formula C23H14F6OS and a molecular weight of 452.42 g/mol. Its IUPAC name is 3-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-1-benzothiophen-2-yl)cyclopenten-1-yl]-2-methyl-1-benzofuran.

Molecular Properties

Compound Name3-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-1-benzothiophen-2-yl)cyclopenten-1-yl]-2-methyl-1-benzofuran
PubChem CID87631885
Molecular FormulaC23H14F6OS
Molecular Weight452.42 g/mol
Exact Mass452.07
IUPAC Name3-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-1-benzothiophen-2-yl)cyclopenten-1-yl]-2-methyl-1-benzofuran
SMILESCc1oc2ccccc2c1C1=C(c2sc3ccccc3c2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C23H14F6OS/c1-11-13-7-4-6-10-16(13)31-20(11)19-18(21(24,25)23(28,29)22(19,26)27)17-12(2)30-15-9-5-3-8-14(15)17/h3-10H,1-2H3
InChIKeyABWCCHDAOARWEB-UHFFFAOYSA-N
XLogP8.09
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.42
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-1-benzothiophen-2-yl)cyclopenten-1-yl]-2-methyl-1-benzofuran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-1-benzothiophen-2-yl)cyclopenten-1-yl]-2-methyl-1-benzofuran?
The IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-1-benzothiophen-2-yl)cyclopenten-1-yl]-2-methyl-1-benzofuran (CID 87631885) is 3-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-1-benzothiophen-2-yl)cyclopenten-1-yl]-2-methyl-1-benzofuran.
What is the SMILES notation for 3-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-1-benzothiophen-2-yl)cyclopenten-1-yl]-2-methyl-1-benzofuran?
The canonical SMILES for 3-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-1-benzothiophen-2-yl)cyclopenten-1-yl]-2-methyl-1-benzofuran is Cc1oc2ccccc2c1C1=C(c2sc3ccccc3c2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 3-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-1-benzothiophen-2-yl)cyclopenten-1-yl]-2-methyl-1-benzofuran?
The InChIKey is ABWCCHDAOARWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F6OS/c1-11-13-7-4-6-10-16(13)31-20(11)19-18(21(24,25)23(28,29)22(19,26)27)17-12(2)30-15-9-5-3-8-14(15)17/h3-10H,1-2H3.
What are the key properties of 3-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-1-benzothiophen-2-yl)cyclopenten-1-yl]-2-methyl-1-benzofuran?
3-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-1-benzothiophen-2-yl)cyclopenten-1-yl]-2-methyl-1-benzofuran has a molecular weight of 452.42 g/mol, XLogP of 8.09, 2 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-(3-methyl-1-benzothiophen-2-yl)cyclopenten-1-yl]-2-methyl-1-benzofuran is sourced from PubChem (CID 87631885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).