1-(3-chloro-2-fluoro-4-methylphenyl)-2,5-dimethylpyrrole

C13H13ClFN — CID 166540311

IUPAC1-(3-chloro-2-fluoro-4-methylphenyl)-2,5-dimethylpyrrole
SMILESCc1ccc(-n2c(C)ccc2C)c(F)c1Cl
InChIInChI=1S/C13H13ClFN/c1-8-4-7-11(13(15)12(8)14)16-9(2)5-6-10(16)3/h4-7H,1-3H3
InChIKeyJMOIIORNHSVSSL-UHFFFAOYSA-N
MW237.70 g/mol
LogP4.20
Rot. Bonds1

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

1-(3-chloro-2-fluoro-4-methylphenyl)-2,5-dimethylpyrrole (PubChem CID 166540311) has the molecular formula C13H13ClFN and a molecular weight of 237.70 g/mol. Its IUPAC name is 1-(3-chloro-2-fluoro-4-methylphenyl)-2,5-dimethylpyrrole.

Molecular Properties

Compound Name1-(3-chloro-2-fluoro-4-methylphenyl)-2,5-dimethylpyrrole
PubChem CID166540311
Molecular FormulaC13H13ClFN
Molecular Weight237.70 g/mol
Exact Mass237.07
IUPAC Name1-(3-chloro-2-fluoro-4-methylphenyl)-2,5-dimethylpyrrole
SMILESCc1ccc(-n2c(C)ccc2C)c(F)c1Cl
InChIInChI=1S/C13H13ClFN/c1-8-4-7-11(13(15)12(8)14)16-9(2)5-6-10(16)3/h4-7H,1-3H3
InChIKeyJMOIIORNHSVSSL-UHFFFAOYSA-N
XLogP4.20
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.70
LogP ≤ 54.20
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-2-fluoro-4-methylphenyl)-2,5-dimethylpyrrole?
The IUPAC name of 1-(3-chloro-2-fluoro-4-methylphenyl)-2,5-dimethylpyrrole (CID 166540311) is 1-(3-chloro-2-fluoro-4-methylphenyl)-2,5-dimethylpyrrole.
What is the SMILES notation for 1-(3-chloro-2-fluoro-4-methylphenyl)-2,5-dimethylpyrrole?
The canonical SMILES for 1-(3-chloro-2-fluoro-4-methylphenyl)-2,5-dimethylpyrrole is Cc1ccc(-n2c(C)ccc2C)c(F)c1Cl.
What is the InChIKey of 1-(3-chloro-2-fluoro-4-methylphenyl)-2,5-dimethylpyrrole?
The InChIKey is JMOIIORNHSVSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN/c1-8-4-7-11(13(15)12(8)14)16-9(2)5-6-10(16)3/h4-7H,1-3H3.
What are the key properties of 1-(3-chloro-2-fluoro-4-methylphenyl)-2,5-dimethylpyrrole?
1-(3-chloro-2-fluoro-4-methylphenyl)-2,5-dimethylpyrrole has a molecular weight of 237.70 g/mol, XLogP of 4.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluoro-4-methylphenyl)-2,5-dimethylpyrrole is sourced from PubChem (CID 166540311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).