1-benzyl-3-(2,2,2-trifluoroethyl)pyrrole-2,5-diol

C13H12F3NO2 — CID 91401042

IUPAC1-benzyl-3-(2,2,2-trifluoroethyl)pyrrole-2,5-diol
SMILESOc1cc(CC(F)(F)F)c(O)n1Cc1ccccc1
InChIInChI=1S/C13H12F3NO2/c14-13(15,16)7-10-6-11(18)17(12(10)19)8-9-4-2-1-3-5-9/h1-6,18-19H,7-8H2
InChIKeyQTGLULZLDJLKNN-UHFFFAOYSA-N
MW271.24 g/mol
LogP3.05
Rot. Bonds3

About 1-benzyl-3-(2,2,2-trifluoroethyl)pyrrole-2,5-diol

1-benzyl-3-(2,2,2-trifluoroethyl)pyrrole-2,5-diol (PubChem CID 91401042) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is 1-benzyl-3-(2,2,2-trifluoroethyl)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-benzyl-3-(2,2,2-trifluoroethyl)pyrrole-2,5-diol
PubChem CID91401042
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Name1-benzyl-3-(2,2,2-trifluoroethyl)pyrrole-2,5-diol
SMILESOc1cc(CC(F)(F)F)c(O)n1Cc1ccccc1
InChIInChI=1S/C13H12F3NO2/c14-13(15,16)7-10-6-11(18)17(12(10)19)8-9-4-2-1-3-5-9/h1-6,18-19H,7-8H2
InChIKeyQTGLULZLDJLKNN-UHFFFAOYSA-N
XLogP3.05
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2,2,2-trifluoroethyl)pyrrole-2,5-diol?
The IUPAC name of 1-benzyl-3-(2,2,2-trifluoroethyl)pyrrole-2,5-diol (CID 91401042) is 1-benzyl-3-(2,2,2-trifluoroethyl)pyrrole-2,5-diol.
What is the SMILES notation for 1-benzyl-3-(2,2,2-trifluoroethyl)pyrrole-2,5-diol?
The canonical SMILES for 1-benzyl-3-(2,2,2-trifluoroethyl)pyrrole-2,5-diol is Oc1cc(CC(F)(F)F)c(O)n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-(2,2,2-trifluoroethyl)pyrrole-2,5-diol?
The InChIKey is QTGLULZLDJLKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2/c14-13(15,16)7-10-6-11(18)17(12(10)19)8-9-4-2-1-3-5-9/h1-6,18-19H,7-8H2.
What are the key properties of 1-benzyl-3-(2,2,2-trifluoroethyl)pyrrole-2,5-diol?
1-benzyl-3-(2,2,2-trifluoroethyl)pyrrole-2,5-diol has a molecular weight of 271.24 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2,2,2-trifluoroethyl)pyrrole-2,5-diol is sourced from PubChem (CID 91401042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).