2,5-dimethyl-3-(2,2,2-trifluoroethyl)-3H-pyrrole

C8H10F3N — CID 69174235

IUPAC2,5-dimethyl-3-(2,2,2-trifluoroethyl)-3H-pyrrole
SMILESCC1=CC(CC(F)(F)F)C(C)=N1
InChIInChI=1S/C8H10F3N/c1-5-3-7(6(2)12-5)4-8(9,10)11/h3,7H,4H2,1-2H3
InChIKeyIIFSMBIJYMYPGF-UHFFFAOYSA-N
MW177.17 g/mol
LogP2.93
Rot. Bonds1

About 2,5-dimethyl-3-(2,2,2-trifluoroethyl)-3H-pyrrole

2,5-dimethyl-3-(2,2,2-trifluoroethyl)-3H-pyrrole (PubChem CID 69174235) has the molecular formula C8H10F3N and a molecular weight of 177.17 g/mol. Its IUPAC name is 2,5-dimethyl-3-(2,2,2-trifluoroethyl)-3H-pyrrole.

Molecular Properties

Compound Name2,5-dimethyl-3-(2,2,2-trifluoroethyl)-3H-pyrrole
PubChem CID69174235
Molecular FormulaC8H10F3N
Molecular Weight177.17 g/mol
Exact Mass177.08
IUPAC Name2,5-dimethyl-3-(2,2,2-trifluoroethyl)-3H-pyrrole
SMILESCC1=CC(CC(F)(F)F)C(C)=N1
InChIInChI=1S/C8H10F3N/c1-5-3-7(6(2)12-5)4-8(9,10)11/h3,7H,4H2,1-2H3
InChIKeyIIFSMBIJYMYPGF-UHFFFAOYSA-N
XLogP2.93
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.17
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-3-(2,2,2-trifluoroethyl)-3H-pyrrole?
The IUPAC name of 2,5-dimethyl-3-(2,2,2-trifluoroethyl)-3H-pyrrole (CID 69174235) is 2,5-dimethyl-3-(2,2,2-trifluoroethyl)-3H-pyrrole.
What is the SMILES notation for 2,5-dimethyl-3-(2,2,2-trifluoroethyl)-3H-pyrrole?
The canonical SMILES for 2,5-dimethyl-3-(2,2,2-trifluoroethyl)-3H-pyrrole is CC1=CC(CC(F)(F)F)C(C)=N1.
What is the InChIKey of 2,5-dimethyl-3-(2,2,2-trifluoroethyl)-3H-pyrrole?
The InChIKey is IIFSMBIJYMYPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N/c1-5-3-7(6(2)12-5)4-8(9,10)11/h3,7H,4H2,1-2H3.
What are the key properties of 2,5-dimethyl-3-(2,2,2-trifluoroethyl)-3H-pyrrole?
2,5-dimethyl-3-(2,2,2-trifluoroethyl)-3H-pyrrole has a molecular weight of 177.17 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3-(2,2,2-trifluoroethyl)-3H-pyrrole is sourced from PubChem (CID 69174235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).