2-(4-chlorophenyl)-3-(3-fluoro-5-methylphenyl)-5-methyl-1-propan-2-ylpyrrole

C21H21ClFN — CID 153358865

IUPAC2-(4-chlorophenyl)-3-(3-fluoro-5-methylphenyl)-5-methyl-1-propan-2-ylpyrrole
SMILESCc1cc(F)cc(-c2cc(C)n(C(C)C)c2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C21H21ClFN/c1-13(2)24-15(4)11-20(17-9-14(3)10-19(23)12-17)21(24)16-5-7-18(22)8-6-16/h5-13H,1-4H3
InChIKeyLTRDUMOHIAQLMF-UHFFFAOYSA-N
MW341.86 g/mol
LogP6.81
Rot. Bonds3

About 2-(4-chlorophenyl)-3-(3-fluoro-5-methylphenyl)-5-methyl-1-propan-2-ylpyrrole

2-(4-chlorophenyl)-3-(3-fluoro-5-methylphenyl)-5-methyl-1-propan-2-ylpyrrole (PubChem CID 153358865) has the molecular formula C21H21ClFN and a molecular weight of 341.86 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(3-fluoro-5-methylphenyl)-5-methyl-1-propan-2-ylpyrrole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(3-fluoro-5-methylphenyl)-5-methyl-1-propan-2-ylpyrrole
PubChem CID153358865
Molecular FormulaC21H21ClFN
Molecular Weight341.86 g/mol
Exact Mass341.13
IUPAC Name2-(4-chlorophenyl)-3-(3-fluoro-5-methylphenyl)-5-methyl-1-propan-2-ylpyrrole
SMILESCc1cc(F)cc(-c2cc(C)n(C(C)C)c2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C21H21ClFN/c1-13(2)24-15(4)11-20(17-9-14(3)10-19(23)12-17)21(24)16-5-7-18(22)8-6-16/h5-13H,1-4H3
InChIKeyLTRDUMOHIAQLMF-UHFFFAOYSA-N
XLogP6.81
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.86
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(3-fluoro-5-methylphenyl)-5-methyl-1-propan-2-ylpyrrole?
The IUPAC name of 2-(4-chlorophenyl)-3-(3-fluoro-5-methylphenyl)-5-methyl-1-propan-2-ylpyrrole (CID 153358865) is 2-(4-chlorophenyl)-3-(3-fluoro-5-methylphenyl)-5-methyl-1-propan-2-ylpyrrole.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(3-fluoro-5-methylphenyl)-5-methyl-1-propan-2-ylpyrrole?
The canonical SMILES for 2-(4-chlorophenyl)-3-(3-fluoro-5-methylphenyl)-5-methyl-1-propan-2-ylpyrrole is Cc1cc(F)cc(-c2cc(C)n(C(C)C)c2-c2ccc(Cl)cc2)c1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(3-fluoro-5-methylphenyl)-5-methyl-1-propan-2-ylpyrrole?
The InChIKey is LTRDUMOHIAQLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN/c1-13(2)24-15(4)11-20(17-9-14(3)10-19(23)12-17)21(24)16-5-7-18(22)8-6-16/h5-13H,1-4H3.
What are the key properties of 2-(4-chlorophenyl)-3-(3-fluoro-5-methylphenyl)-5-methyl-1-propan-2-ylpyrrole?
2-(4-chlorophenyl)-3-(3-fluoro-5-methylphenyl)-5-methyl-1-propan-2-ylpyrrole has a molecular weight of 341.86 g/mol, XLogP of 6.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(3-fluoro-5-methylphenyl)-5-methyl-1-propan-2-ylpyrrole is sourced from PubChem (CID 153358865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).