1-(3-chloro-4-fluorophenyl)-2-methyl-5-phenylpyrrole

C17H13ClFN — CID 4763712

IUPAC1-(3-chloro-4-fluorophenyl)-2-methyl-5-phenylpyrrole
SMILESCc1ccc(-c2ccccc2)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H13ClFN/c1-12-7-10-17(13-5-3-2-4-6-13)20(12)14-8-9-16(19)15(18)11-14/h2-11H,1H3
InChIKeyFKMRZSJWEJJBBN-UHFFFAOYSA-N
MW285.75 g/mol
LogP5.25
Rot. Bonds2

About 1-(3-chloro-4-fluorophenyl)-2-methyl-5-phenylpyrrole

1-(3-chloro-4-fluorophenyl)-2-methyl-5-phenylpyrrole (PubChem CID 4763712) has the molecular formula C17H13ClFN and a molecular weight of 285.75 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-2-methyl-5-phenylpyrrole.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-2-methyl-5-phenylpyrrole
PubChem CID4763712
Molecular FormulaC17H13ClFN
Molecular Weight285.75 g/mol
Exact Mass285.07
IUPAC Name1-(3-chloro-4-fluorophenyl)-2-methyl-5-phenylpyrrole
SMILESCc1ccc(-c2ccccc2)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H13ClFN/c1-12-7-10-17(13-5-3-2-4-6-13)20(12)14-8-9-16(19)15(18)11-14/h2-11H,1H3
InChIKeyFKMRZSJWEJJBBN-UHFFFAOYSA-N
XLogP5.25
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.75
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-chloro-4-fluorophenyl)-2-methyl-5-phenylpyrrole?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-2-methyl-5-phenylpyrrole (CID 4763712) is 1-(3-chloro-4-fluorophenyl)-2-methyl-5-phenylpyrrole.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-2-methyl-5-phenylpyrrole?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-2-methyl-5-phenylpyrrole is Cc1ccc(-c2ccccc2)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-2-methyl-5-phenylpyrrole?
The InChIKey is FKMRZSJWEJJBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN/c1-12-7-10-17(13-5-3-2-4-6-13)20(12)14-8-9-16(19)15(18)11-14/h2-11H,1H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-2-methyl-5-phenylpyrrole?
1-(3-chloro-4-fluorophenyl)-2-methyl-5-phenylpyrrole has a molecular weight of 285.75 g/mol, XLogP of 5.25, 2 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-methyl-5-phenylpyrrole is sourced from PubChem (CID 4763712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).