2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrole

C13H12F3N — CID 2737125

IUPAC2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrole
SMILESCc1ccc(C)n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H12F3N/c1-9-3-4-10(2)17(9)12-7-5-11(6-8-12)13(14,15)16/h3-8H,1-2H3
InChIKeyUWHVRMCDWMXTOE-UHFFFAOYSA-N
MW239.24 g/mol
LogP4.11
Rot. Bonds1

About 2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrole

2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrole (PubChem CID 2737125) has the molecular formula C13H12F3N and a molecular weight of 239.24 g/mol. Its IUPAC name is 2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrole.

Molecular Properties

Compound Name2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrole
PubChem CID2737125
Molecular FormulaC13H12F3N
Molecular Weight239.24 g/mol
Exact Mass239.09
IUPAC Name2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrole
SMILESCc1ccc(C)n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H12F3N/c1-9-3-4-10(2)17(9)12-7-5-11(6-8-12)13(14,15)16/h3-8H,1-2H3
InChIKeyUWHVRMCDWMXTOE-UHFFFAOYSA-N
XLogP4.11
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 54.11
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 2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrole?
The IUPAC name of 2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrole (CID 2737125) is 2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrole.
What is the SMILES notation for 2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrole?
The canonical SMILES for 2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrole is Cc1ccc(C)n1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrole?
The InChIKey is UWHVRMCDWMXTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N/c1-9-3-4-10(2)17(9)12-7-5-11(6-8-12)13(14,15)16/h3-8H,1-2H3.
What are the key properties of 2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrole?
2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrole has a molecular weight of 239.24 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrole is sourced from PubChem (CID 2737125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).