1-[4-(4-methoxy-2-methylphenyl)-2-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole

C21H20F3NO — CID 141134009

IUPAC1-[4-(4-methoxy-2-methylphenyl)-2-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole
SMILESCOc1ccc(-c2ccc(-n3c(C)ccc3C)c(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C21H20F3NO/c1-13-11-17(26-4)8-9-18(13)16-7-10-20(19(12-16)21(22,23)24)25-14(2)5-6-15(25)3/h5-12H,1-4H3
InChIKeyLMYBZHJMOOCVND-UHFFFAOYSA-N
MW359.39 g/mol
LogP6.10
Rot. Bonds3

About 1-[4-(4-methoxy-2-methylphenyl)-2-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole

1-[4-(4-methoxy-2-methylphenyl)-2-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole (PubChem CID 141134009) has the molecular formula C21H20F3NO and a molecular weight of 359.39 g/mol. Its IUPAC name is 1-[4-(4-methoxy-2-methylphenyl)-2-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole.

Molecular Properties

Compound Name1-[4-(4-methoxy-2-methylphenyl)-2-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole
PubChem CID141134009
Molecular FormulaC21H20F3NO
Molecular Weight359.39 g/mol
Exact Mass359.15
IUPAC Name1-[4-(4-methoxy-2-methylphenyl)-2-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole
SMILESCOc1ccc(-c2ccc(-n3c(C)ccc3C)c(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C21H20F3NO/c1-13-11-17(26-4)8-9-18(13)16-7-10-20(19(12-16)21(22,23)24)25-14(2)5-6-15(25)3/h5-12H,1-4H3
InChIKeyLMYBZHJMOOCVND-UHFFFAOYSA-N
XLogP6.10
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.39
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[4-(4-methoxy-2-methylphenyl)-2-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole?
The IUPAC name of 1-[4-(4-methoxy-2-methylphenyl)-2-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole (CID 141134009) is 1-[4-(4-methoxy-2-methylphenyl)-2-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole.
What is the SMILES notation for 1-[4-(4-methoxy-2-methylphenyl)-2-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole?
The canonical SMILES for 1-[4-(4-methoxy-2-methylphenyl)-2-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole is COc1ccc(-c2ccc(-n3c(C)ccc3C)c(C(F)(F)F)c2)c(C)c1.
What is the InChIKey of 1-[4-(4-methoxy-2-methylphenyl)-2-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole?
The InChIKey is LMYBZHJMOOCVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO/c1-13-11-17(26-4)8-9-18(13)16-7-10-20(19(12-16)21(22,23)24)25-14(2)5-6-15(25)3/h5-12H,1-4H3.
What are the key properties of 1-[4-(4-methoxy-2-methylphenyl)-2-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole?
1-[4-(4-methoxy-2-methylphenyl)-2-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole has a molecular weight of 359.39 g/mol, XLogP of 6.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxy-2-methylphenyl)-2-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole is sourced from PubChem (CID 141134009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).