2-[2-(3,5-dimethylthiophen-2-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophene

C17H14F6S2 — CID 5325966

IUPAC2-[2-(3,5-dimethylthiophen-2-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophene
SMILESCc1cc(C)c(C2=C(c3sc(C)cc3C)C(F)(F)C(F)(F)C2(F)F)s1
InChIInChI=1S/C17H14F6S2/c1-7-5-9(3)24-13(7)11-12(14-8(2)6-10(4)25-14)16(20,21)17(22,23)15(11,18)19/h5-6H,1-4H3
InChIKeyCXJJFMUZIYRLGH-UHFFFAOYSA-N
MW396.42 g/mol
LogP6.87
Rot. Bonds2

About 2-[2-(3,5-dimethylthiophen-2-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophene

2-[2-(3,5-dimethylthiophen-2-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophene (PubChem CID 5325966) has the molecular formula C17H14F6S2 and a molecular weight of 396.42 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylthiophen-2-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophene.

Molecular Properties

Compound Name2-[2-(3,5-dimethylthiophen-2-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophene
PubChem CID5325966
Molecular FormulaC17H14F6S2
Molecular Weight396.42 g/mol
Exact Mass396.04
IUPAC Name2-[2-(3,5-dimethylthiophen-2-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophene
SMILESCc1cc(C)c(C2=C(c3sc(C)cc3C)C(F)(F)C(F)(F)C2(F)F)s1
InChIInChI=1S/C17H14F6S2/c1-7-5-9(3)24-13(7)11-12(14-8(2)6-10(4)25-14)16(20,21)17(22,23)15(11,18)19/h5-6H,1-4H3
InChIKeyCXJJFMUZIYRLGH-UHFFFAOYSA-N
XLogP6.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.42
LogP ≤ 56.87
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 2-[2-(3,5-dimethylthiophen-2-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophene?
The IUPAC name of 2-[2-(3,5-dimethylthiophen-2-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophene (CID 5325966) is 2-[2-(3,5-dimethylthiophen-2-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophene.
What is the SMILES notation for 2-[2-(3,5-dimethylthiophen-2-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophene?
The canonical SMILES for 2-[2-(3,5-dimethylthiophen-2-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophene is Cc1cc(C)c(C2=C(c3sc(C)cc3C)C(F)(F)C(F)(F)C2(F)F)s1.
What is the InChIKey of 2-[2-(3,5-dimethylthiophen-2-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophene?
The InChIKey is CXJJFMUZIYRLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F6S2/c1-7-5-9(3)24-13(7)11-12(14-8(2)6-10(4)25-14)16(20,21)17(22,23)15(11,18)19/h5-6H,1-4H3.
What are the key properties of 2-[2-(3,5-dimethylthiophen-2-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophene?
2-[2-(3,5-dimethylthiophen-2-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophene has a molecular weight of 396.42 g/mol, XLogP of 6.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylthiophen-2-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophene is sourced from PubChem (CID 5325966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).