1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole

C18H15F2NO2S — CID 10641380

IUPAC1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole
SMILESCc1ccc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1
InChIInChI=1S/C18H15F2NO2S/c1-12-3-10-18(13-4-7-15(8-5-13)24(2,22)23)21(12)14-6-9-16(19)17(20)11-14/h3-11H,1-2H3
InChIKeyDUEHBNYPDIDYLL-UHFFFAOYSA-N
MW347.39 g/mol
LogP4.13
Rot. Bonds3

About 1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole

1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole (PubChem CID 10641380) has the molecular formula C18H15F2NO2S and a molecular weight of 347.39 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole
PubChem CID10641380
Molecular FormulaC18H15F2NO2S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole
SMILESCc1ccc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1
InChIInChI=1S/C18H15F2NO2S/c1-12-3-10-18(13-4-7-15(8-5-13)24(2,22)23)21(12)14-6-9-16(19)17(20)11-14/h3-11H,1-2H3
InChIKeyDUEHBNYPDIDYLL-UHFFFAOYSA-N
XLogP4.13
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 54.13
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-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole?
The IUPAC name of 1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole (CID 10641380) is 1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole is Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole?
The InChIKey is DUEHBNYPDIDYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2NO2S/c1-12-3-10-18(13-4-7-15(8-5-13)24(2,22)23)21(12)14-6-9-16(19)17(20)11-14/h3-11H,1-2H3.
What are the key properties of 1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole?
1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole has a molecular weight of 347.39 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole is sourced from PubChem (CID 10641380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).