3-[2-(5-chloro-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-5-phenylthiophene

C21H13ClF6S2 — CID 162538419

IUPAC3-[2-(5-chloro-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-5-phenylthiophene
SMILESCc1sc(Cl)cc1C1=C(c2cc(-c3ccccc3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C21H13ClF6S2/c1-10-13(8-15(29-10)12-6-4-3-5-7-12)17-18(14-9-16(22)30-11(14)2)20(25,26)21(27,28)19(17,23)24/h3-9H,1-2H3
InChIKeyATPUCCNPAZKERO-UHFFFAOYSA-N
MW478.91 g/mol
LogP8.58
Rot. Bonds3

About 3-[2-(5-chloro-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-5-phenylthiophene

3-[2-(5-chloro-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-5-phenylthiophene (PubChem CID 162538419) has the molecular formula C21H13ClF6S2 and a molecular weight of 478.91 g/mol. Its IUPAC name is 3-[2-(5-chloro-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-5-phenylthiophene.

Molecular Properties

Compound Name3-[2-(5-chloro-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-5-phenylthiophene
PubChem CID162538419
Molecular FormulaC21H13ClF6S2
Molecular Weight478.91 g/mol
Exact Mass478.01
IUPAC Name3-[2-(5-chloro-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-5-phenylthiophene
SMILESCc1sc(Cl)cc1C1=C(c2cc(-c3ccccc3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C21H13ClF6S2/c1-10-13(8-15(29-10)12-6-4-3-5-7-12)17-18(14-9-16(22)30-11(14)2)20(25,26)21(27,28)19(17,23)24/h3-9H,1-2H3
InChIKeyATPUCCNPAZKERO-UHFFFAOYSA-N
XLogP8.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.91
LogP ≤ 58.58
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-[2-(5-chloro-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-5-phenylthiophene?
The IUPAC name of 3-[2-(5-chloro-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-5-phenylthiophene (CID 162538419) is 3-[2-(5-chloro-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-5-phenylthiophene.
What is the SMILES notation for 3-[2-(5-chloro-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-5-phenylthiophene?
The canonical SMILES for 3-[2-(5-chloro-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-5-phenylthiophene is Cc1sc(Cl)cc1C1=C(c2cc(-c3ccccc3)sc2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 3-[2-(5-chloro-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-5-phenylthiophene?
The InChIKey is ATPUCCNPAZKERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF6S2/c1-10-13(8-15(29-10)12-6-4-3-5-7-12)17-18(14-9-16(22)30-11(14)2)20(25,26)21(27,28)19(17,23)24/h3-9H,1-2H3.
What are the key properties of 3-[2-(5-chloro-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-5-phenylthiophene?
3-[2-(5-chloro-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-5-phenylthiophene has a molecular weight of 478.91 g/mol, XLogP of 8.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-chloro-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-5-phenylthiophene is sourced from PubChem (CID 162538419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).