1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrrole

C18H13F4NO2S — CID 10809969

IUPAC1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrrole
SMILESCS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C18H13F4NO2S/c1-26(24,25)15-8-2-12(3-9-15)16-10-11-17(18(20,21)22)23(16)14-6-4-13(19)5-7-14/h2-11H,1H3
InChIKeyIVKBVCOEPQLLGY-UHFFFAOYSA-N
MW383.37 g/mol
LogP4.71
Rot. Bonds3

About 1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrrole

1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrrole (PubChem CID 10809969) has the molecular formula C18H13F4NO2S and a molecular weight of 383.37 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrrole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrrole
PubChem CID10809969
Molecular FormulaC18H13F4NO2S
Molecular Weight383.37 g/mol
Exact Mass383.06
IUPAC Name1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrrole
SMILESCS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C18H13F4NO2S/c1-26(24,25)15-8-2-12(3-9-15)16-10-11-17(18(20,21)22)23(16)14-6-4-13(19)5-7-14/h2-11H,1H3
InChIKeyIVKBVCOEPQLLGY-UHFFFAOYSA-N
XLogP4.71
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrrole?
The IUPAC name of 1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrrole (CID 10809969) is 1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrrole.
What is the SMILES notation for 1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrrole?
The canonical SMILES for 1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrrole is CS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)n2-c2ccc(F)cc2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrrole?
The InChIKey is IVKBVCOEPQLLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4NO2S/c1-26(24,25)15-8-2-12(3-9-15)16-10-11-17(18(20,21)22)23(16)14-6-4-13(19)5-7-14/h2-11H,1H3.
What are the key properties of 1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrrole?
1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrrole has a molecular weight of 383.37 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrrole is sourced from PubChem (CID 10809969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).