3-[1-[2,2,3,3,4,4-hexafluoro-5-(2-methyl-1-benzothiophen-3-yl)cyclopentyl]ethyl]-2-methyl-1-benzothiophene

C25H20F6S2 — CID 163605284

IUPAC3-[1-[2,2,3,3,4,4-hexafluoro-5-(2-methyl-1-benzothiophen-3-yl)cyclopentyl]ethyl]-2-methyl-1-benzothiophene
SMILESCc1sc2ccccc2c1C(C)C1C(c2c(C)sc3ccccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C25H20F6S2/c1-12(19-13(2)32-17-10-6-4-8-15(17)19)21-22(24(28,29)25(30,31)23(21,26)27)20-14(3)33-18-11-7-5-9-16(18)20/h4-12,21-22H,1-3H3
InChIKeyHBFPNDHDDWQTDG-UHFFFAOYSA-N
MW498.56 g/mol
LogP9.16
Rot. Bonds3

About 3-[1-[2,2,3,3,4,4-hexafluoro-5-(2-methyl-1-benzothiophen-3-yl)cyclopentyl]ethyl]-2-methyl-1-benzothiophene

3-[1-[2,2,3,3,4,4-hexafluoro-5-(2-methyl-1-benzothiophen-3-yl)cyclopentyl]ethyl]-2-methyl-1-benzothiophene (PubChem CID 163605284) has the molecular formula C25H20F6S2 and a molecular weight of 498.56 g/mol. Its IUPAC name is 3-[1-[2,2,3,3,4,4-hexafluoro-5-(2-methyl-1-benzothiophen-3-yl)cyclopentyl]ethyl]-2-methyl-1-benzothiophene.

Molecular Properties

Compound Name3-[1-[2,2,3,3,4,4-hexafluoro-5-(2-methyl-1-benzothiophen-3-yl)cyclopentyl]ethyl]-2-methyl-1-benzothiophene
PubChem CID163605284
Molecular FormulaC25H20F6S2
Molecular Weight498.56 g/mol
Exact Mass498.09
IUPAC Name3-[1-[2,2,3,3,4,4-hexafluoro-5-(2-methyl-1-benzothiophen-3-yl)cyclopentyl]ethyl]-2-methyl-1-benzothiophene
SMILESCc1sc2ccccc2c1C(C)C1C(c2c(C)sc3ccccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C25H20F6S2/c1-12(19-13(2)32-17-10-6-4-8-15(17)19)21-22(24(28,29)25(30,31)23(21,26)27)20-14(3)33-18-11-7-5-9-16(18)20/h4-12,21-22H,1-3H3
InChIKeyHBFPNDHDDWQTDG-UHFFFAOYSA-N
XLogP9.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.56
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[1-[2,2,3,3,4,4-hexafluoro-5-(2-methyl-1-benzothiophen-3-yl)cyclopentyl]ethyl]-2-methyl-1-benzothiophene 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-[1-[2,2,3,3,4,4-hexafluoro-5-(2-methyl-1-benzothiophen-3-yl)cyclopentyl]ethyl]-2-methyl-1-benzothiophene?
The IUPAC name of 3-[1-[2,2,3,3,4,4-hexafluoro-5-(2-methyl-1-benzothiophen-3-yl)cyclopentyl]ethyl]-2-methyl-1-benzothiophene (CID 163605284) is 3-[1-[2,2,3,3,4,4-hexafluoro-5-(2-methyl-1-benzothiophen-3-yl)cyclopentyl]ethyl]-2-methyl-1-benzothiophene.
What is the SMILES notation for 3-[1-[2,2,3,3,4,4-hexafluoro-5-(2-methyl-1-benzothiophen-3-yl)cyclopentyl]ethyl]-2-methyl-1-benzothiophene?
The canonical SMILES for 3-[1-[2,2,3,3,4,4-hexafluoro-5-(2-methyl-1-benzothiophen-3-yl)cyclopentyl]ethyl]-2-methyl-1-benzothiophene is Cc1sc2ccccc2c1C(C)C1C(c2c(C)sc3ccccc23)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 3-[1-[2,2,3,3,4,4-hexafluoro-5-(2-methyl-1-benzothiophen-3-yl)cyclopentyl]ethyl]-2-methyl-1-benzothiophene?
The InChIKey is HBFPNDHDDWQTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F6S2/c1-12(19-13(2)32-17-10-6-4-8-15(17)19)21-22(24(28,29)25(30,31)23(21,26)27)20-14(3)33-18-11-7-5-9-16(18)20/h4-12,21-22H,1-3H3.
What are the key properties of 3-[1-[2,2,3,3,4,4-hexafluoro-5-(2-methyl-1-benzothiophen-3-yl)cyclopentyl]ethyl]-2-methyl-1-benzothiophene?
3-[1-[2,2,3,3,4,4-hexafluoro-5-(2-methyl-1-benzothiophen-3-yl)cyclopentyl]ethyl]-2-methyl-1-benzothiophene has a molecular weight of 498.56 g/mol, XLogP of 9.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2,2,3,3,4,4-hexafluoro-5-(2-methyl-1-benzothiophen-3-yl)cyclopentyl]ethyl]-2-methyl-1-benzothiophene is sourced from PubChem (CID 163605284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).