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

C12H10BrClFN — CID 39426472

IUPAC3-bromo-1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole
SMILESCc1cc(Br)c(C)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H10BrClFN/c1-7-5-10(13)8(2)16(7)9-3-4-12(15)11(14)6-9/h3-6H,1-2H3
InChIKeyMAOGMUUMQOPDCC-UHFFFAOYSA-N
MW302.57 g/mol
LogP4.65
Rot. Bonds1

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

3-bromo-1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole (PubChem CID 39426472) has the molecular formula C12H10BrClFN and a molecular weight of 302.57 g/mol. Its IUPAC name is 3-bromo-1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole.

Molecular Properties

Compound Name3-bromo-1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole
PubChem CID39426472
Molecular FormulaC12H10BrClFN
Molecular Weight302.57 g/mol
Exact Mass300.97
IUPAC Name3-bromo-1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole
SMILESCc1cc(Br)c(C)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H10BrClFN/c1-7-5-10(13)8(2)16(7)9-3-4-12(15)11(14)6-9/h3-6H,1-2H3
InChIKeyMAOGMUUMQOPDCC-UHFFFAOYSA-N
XLogP4.65
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.57
LogP ≤ 54.65
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 3-bromo-1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole?
The IUPAC name of 3-bromo-1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole (CID 39426472) is 3-bromo-1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole.
What is the SMILES notation for 3-bromo-1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole?
The canonical SMILES for 3-bromo-1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole is Cc1cc(Br)c(C)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-bromo-1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole?
The InChIKey is MAOGMUUMQOPDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClFN/c1-7-5-10(13)8(2)16(7)9-3-4-12(15)11(14)6-9/h3-6H,1-2H3.
What are the key properties of 3-bromo-1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole?
3-bromo-1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole has a molecular weight of 302.57 g/mol, XLogP of 4.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole is sourced from PubChem (CID 39426472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).