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

C12H11ClFN — CID 4763662

IUPAC1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole
SMILESCc1ccc(C)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H11ClFN/c1-8-3-4-9(2)15(8)10-5-6-12(14)11(13)7-10/h3-7H,1-2H3
InChIKeyFKKIJZCPWXAWPE-UHFFFAOYSA-N
MW223.68 g/mol
LogP3.89
Rot. Bonds1

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

1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole (PubChem CID 4763662) has the molecular formula C12H11ClFN and a molecular weight of 223.68 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole
PubChem CID4763662
Molecular FormulaC12H11ClFN
Molecular Weight223.68 g/mol
Exact Mass223.06
IUPAC Name1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole
SMILESCc1ccc(C)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H11ClFN/c1-8-3-4-9(2)15(8)10-5-6-12(14)11(13)7-10/h3-7H,1-2H3
InChIKeyFKKIJZCPWXAWPE-UHFFFAOYSA-N
XLogP3.89
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.68
LogP ≤ 53.89
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-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole (CID 4763662) is 1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole is Cc1ccc(C)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole?
The InChIKey is FKKIJZCPWXAWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN/c1-8-3-4-9(2)15(8)10-5-6-12(14)11(13)7-10/h3-7H,1-2H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole?
1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole has a molecular weight of 223.68 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole is sourced from PubChem (CID 4763662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).