1-[2-Methyl-5-(p-anisyl)-3-thienyl]-2,3,3,4,4,5,5-heptafluoro-1-cyclopentene

C17H11F7OS — CID 12134405

IUPAC3-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)-5-(4-methoxyphenyl)-2-methylthiophene
SMILESCC1=C(C=C(S1)C2=CC=C(C=C2)OC)C3=C(C(C(C3(F)F)(F)F)(F)F)F
InChIInChI=1S/C17H11F7OS/c1-8-11(7-12(26-8)9-3-5-10(25-2)6-4-9)13-14(18)16(21,22)17(23,24)15(13,19)20/h3-7H,1-2H3
InChIKeyKJDRCHULZJBVQS-UHFFFAOYSA-N
MW396.30 g/mol
LogP5.10
Rot. Bonds3

About 1-[2-Methyl-5-(p-anisyl)-3-thienyl]-2,3,3,4,4,5,5-heptafluoro-1-cyclopentene

1-[2-Methyl-5-(p-anisyl)-3-thienyl]-2,3,3,4,4,5,5-heptafluoro-1-cyclopentene (PubChem CID 12134405) has the molecular formula C17H11F7OS and a molecular weight of 396.30 g/mol. Its IUPAC name is 3-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)-5-(4-methoxyphenyl)-2-methylthiophene.

Molecular Properties

Compound Name1-[2-Methyl-5-(p-anisyl)-3-thienyl]-2,3,3,4,4,5,5-heptafluoro-1-cyclopentene
PubChem CID12134405
Molecular FormulaC17H11F7OS
Molecular Weight396.30 g/mol
Exact Mass396.04
IUPAC Name3-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)-5-(4-methoxyphenyl)-2-methylthiophene
SMILESCC1=C(C=C(S1)C2=CC=C(C=C2)OC)C3=C(C(C(C3(F)F)(F)F)(F)F)F
InChIInChI=1S/C17H11F7OS/c1-8-11(7-12(26-8)9-3-5-10(25-2)6-4-9)13-14(18)16(21,22)17(23,24)15(13,19)20/h3-7H,1-2H3
InChIKeyKJDRCHULZJBVQS-UHFFFAOYSA-N
XLogP5.10
TPSA37.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity584

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.30
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 1-[2-Methyl-5-(p-anisyl)-3-thienyl]-2,3,3,4,4,5,5-heptafluoro-1-cyclopentene?
The IUPAC name of 1-[2-Methyl-5-(p-anisyl)-3-thienyl]-2,3,3,4,4,5,5-heptafluoro-1-cyclopentene (CID 12134405) is 3-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)-5-(4-methoxyphenyl)-2-methylthiophene.
What is the SMILES notation for 1-[2-Methyl-5-(p-anisyl)-3-thienyl]-2,3,3,4,4,5,5-heptafluoro-1-cyclopentene?
The canonical SMILES for 1-[2-Methyl-5-(p-anisyl)-3-thienyl]-2,3,3,4,4,5,5-heptafluoro-1-cyclopentene is CC1=C(C=C(S1)C2=CC=C(C=C2)OC)C3=C(C(C(C3(F)F)(F)F)(F)F)F.
What is the InChIKey of 1-[2-Methyl-5-(p-anisyl)-3-thienyl]-2,3,3,4,4,5,5-heptafluoro-1-cyclopentene?
The InChIKey is KJDRCHULZJBVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F7OS/c1-8-11(7-12(26-8)9-3-5-10(25-2)6-4-9)13-14(18)16(21,22)17(23,24)15(13,19)20/h3-7H,1-2H3.
What are the key properties of 1-[2-Methyl-5-(p-anisyl)-3-thienyl]-2,3,3,4,4,5,5-heptafluoro-1-cyclopentene?
1-[2-Methyl-5-(p-anisyl)-3-thienyl]-2,3,3,4,4,5,5-heptafluoro-1-cyclopentene has a molecular weight of 396.30 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-Methyl-5-(p-anisyl)-3-thienyl]-2,3,3,4,4,5,5-heptafluoro-1-cyclopentene is sourced from PubChem (CID 12134405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).