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

C6H6F3NO2 — CID 91241711

IUPAC1-(2,2,2-trifluoroethyl)pyrrole-2,5-diol
SMILESOc1ccc(O)n1CC(F)(F)F
InChIInChI=1S/C6H6F3NO2/c7-6(8,9)3-10-4(11)1-2-5(10)12/h1-2,11-12H,3H2
InChIKeyZASHAPSBVXBJCN-UHFFFAOYSA-N
MW181.11 g/mol
LogP1.46
Rot. Bonds1

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

1-(2,2,2-trifluoroethyl)pyrrole-2,5-diol (PubChem CID 91241711) has the molecular formula C6H6F3NO2 and a molecular weight of 181.11 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethyl)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethyl)pyrrole-2,5-diol
PubChem CID91241711
Molecular FormulaC6H6F3NO2
Molecular Weight181.11 g/mol
Exact Mass181.04
IUPAC Name1-(2,2,2-trifluoroethyl)pyrrole-2,5-diol
SMILESOc1ccc(O)n1CC(F)(F)F
InChIInChI=1S/C6H6F3NO2/c7-6(8,9)3-10-4(11)1-2-5(10)12/h1-2,11-12H,3H2
InChIKeyZASHAPSBVXBJCN-UHFFFAOYSA-N
XLogP1.46
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.11
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethyl)pyrrole-2,5-diol?
The IUPAC name of 1-(2,2,2-trifluoroethyl)pyrrole-2,5-diol (CID 91241711) is 1-(2,2,2-trifluoroethyl)pyrrole-2,5-diol.
What is the SMILES notation for 1-(2,2,2-trifluoroethyl)pyrrole-2,5-diol?
The canonical SMILES for 1-(2,2,2-trifluoroethyl)pyrrole-2,5-diol is Oc1ccc(O)n1CC(F)(F)F.
What is the InChIKey of 1-(2,2,2-trifluoroethyl)pyrrole-2,5-diol?
The InChIKey is ZASHAPSBVXBJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3NO2/c7-6(8,9)3-10-4(11)1-2-5(10)12/h1-2,11-12H,3H2.
What are the key properties of 1-(2,2,2-trifluoroethyl)pyrrole-2,5-diol?
1-(2,2,2-trifluoroethyl)pyrrole-2,5-diol has a molecular weight of 181.11 g/mol, XLogP of 1.46, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethyl)pyrrole-2,5-diol is sourced from PubChem (CID 91241711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).