2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole

C13H12F3N — CID 2478579

IUPAC2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole
SMILESCc1ccc(C)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H12F3N/c1-9-6-7-10(2)17(9)12-5-3-4-11(8-12)13(14,15)16/h3-8H,1-2H3
InChIKeyDVPGIUYXJKUREU-UHFFFAOYSA-N
MW239.24 g/mol
LogP4.11
Rot. Bonds1

About 2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole

2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole (PubChem CID 2478579) has the molecular formula C13H12F3N and a molecular weight of 239.24 g/mol. Its IUPAC name is 2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole.

Molecular Properties

Compound Name2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole
PubChem CID2478579
Molecular FormulaC13H12F3N
Molecular Weight239.24 g/mol
Exact Mass239.09
IUPAC Name2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole
SMILESCc1ccc(C)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H12F3N/c1-9-6-7-10(2)17(9)12-5-3-4-11(8-12)13(14,15)16/h3-8H,1-2H3
InChIKeyDVPGIUYXJKUREU-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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Related Compounds

Sib 1893
CID 5311432
2,3,6-Trimethylpyridine
CID 15100
2,5-Dimethyl-1-phenylpyrrole
CID 66518
2-Methyl-5-phenyl-1H-pyrrole
CID 200981
2,5-Dimethyl-1-phenethyl-1H-pyrrole
CID 2442134
2-Methyl-6-phenylpyridine
CID 2762885
1-(4-Cyanophenyl)-2,5-dimethylpyrrole
CID 3787857
[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methylidene]propanedinitrile
CID 793184
Tocris-1214
CID 6604016
4-[(E)-2-(2,2-difluoro-4,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)ethenyl]-N,N-dimethylaniline
CID 168282532
4-(2,5-dimethyl-1H-pyrrol-1-yl)-3-methylaniline
CID 651208
2-(2,5-Dimethyl-1-p-tolyl-1H-pyrrol-3-ylmethylene)-malononitrile
CID 793195

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole?
The IUPAC name of 2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole (CID 2478579) is 2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole.
What is the SMILES notation for 2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole?
The canonical SMILES for 2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole is Cc1ccc(C)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole?
The InChIKey is DVPGIUYXJKUREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N/c1-9-6-7-10(2)17(9)12-5-3-4-11(8-12)13(14,15)16/h3-8H,1-2H3.
What are the key properties of 2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole?
2,5-dimethyl-1-[3-(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-[3-(trifluoromethyl)phenyl]pyrrole is sourced from PubChem (CID 2478579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).