1-(4-bromo-3-fluorophenyl)-2,5-dimethylpyrrole

C12H11BrFN — CID 65436413

IUPAC1-(4-bromo-3-fluorophenyl)-2,5-dimethylpyrrole
SMILESCc1ccc(C)n1-c1ccc(Br)c(F)c1
InChIInChI=1S/C12H11BrFN/c1-8-3-4-9(2)15(8)10-5-6-11(13)12(14)7-10/h3-7H,1-2H3
InChIKeyRQPRBTZSEZCZIX-UHFFFAOYSA-N
MW268.13 g/mol
LogP4.00
Rot. Bonds1

About 1-(4-bromo-3-fluorophenyl)-2,5-dimethylpyrrole

1-(4-bromo-3-fluorophenyl)-2,5-dimethylpyrrole (PubChem CID 65436413) has the molecular formula C12H11BrFN and a molecular weight of 268.13 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)-2,5-dimethylpyrrole.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenyl)-2,5-dimethylpyrrole
PubChem CID65436413
Molecular FormulaC12H11BrFN
Molecular Weight268.13 g/mol
Exact Mass267.01
IUPAC Name1-(4-bromo-3-fluorophenyl)-2,5-dimethylpyrrole
SMILESCc1ccc(C)n1-c1ccc(Br)c(F)c1
InChIInChI=1S/C12H11BrFN/c1-8-3-4-9(2)15(8)10-5-6-11(13)12(14)7-10/h3-7H,1-2H3
InChIKeyRQPRBTZSEZCZIX-UHFFFAOYSA-N
XLogP4.00
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.13
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)-2,5-dimethylpyrrole?
The IUPAC name of 1-(4-bromo-3-fluorophenyl)-2,5-dimethylpyrrole (CID 65436413) is 1-(4-bromo-3-fluorophenyl)-2,5-dimethylpyrrole.
What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)-2,5-dimethylpyrrole?
The canonical SMILES for 1-(4-bromo-3-fluorophenyl)-2,5-dimethylpyrrole is Cc1ccc(C)n1-c1ccc(Br)c(F)c1.
What is the InChIKey of 1-(4-bromo-3-fluorophenyl)-2,5-dimethylpyrrole?
The InChIKey is RQPRBTZSEZCZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN/c1-8-3-4-9(2)15(8)10-5-6-11(13)12(14)7-10/h3-7H,1-2H3.
What are the key properties of 1-(4-bromo-3-fluorophenyl)-2,5-dimethylpyrrole?
1-(4-bromo-3-fluorophenyl)-2,5-dimethylpyrrole has a molecular weight of 268.13 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorophenyl)-2,5-dimethylpyrrole is sourced from PubChem (CID 65436413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).