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

C12H9F4NO2 — CID 54042291

IUPAC3-(fluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-2,5-diol
SMILESOc1cc(CF)c(O)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C12H9F4NO2/c13-6-7-5-10(18)17(11(7)19)9-4-2-1-3-8(9)12(14,15)16/h1-5,18-19H,6H2
InChIKeyLNELJKBUPFEHHY-UHFFFAOYSA-N
MW275.20 g/mol
LogP3.38
Rot. Bonds2

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

3-(fluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-2,5-diol (PubChem CID 54042291) has the molecular formula C12H9F4NO2 and a molecular weight of 275.20 g/mol. Its IUPAC name is 3-(fluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name3-(fluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-2,5-diol
PubChem CID54042291
Molecular FormulaC12H9F4NO2
Molecular Weight275.20 g/mol
Exact Mass275.06
IUPAC Name3-(fluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-2,5-diol
SMILESOc1cc(CF)c(O)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C12H9F4NO2/c13-6-7-5-10(18)17(11(7)19)9-4-2-1-3-8(9)12(14,15)16/h1-5,18-19H,6H2
InChIKeyLNELJKBUPFEHHY-UHFFFAOYSA-N
XLogP3.38
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.20
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-2,5-diol?
The IUPAC name of 3-(fluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-2,5-diol (CID 54042291) is 3-(fluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-2,5-diol.
What is the SMILES notation for 3-(fluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-2,5-diol?
The canonical SMILES for 3-(fluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-2,5-diol is Oc1cc(CF)c(O)n1-c1ccccc1C(F)(F)F.
What is the InChIKey of 3-(fluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-2,5-diol?
The InChIKey is LNELJKBUPFEHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F4NO2/c13-6-7-5-10(18)17(11(7)19)9-4-2-1-3-8(9)12(14,15)16/h1-5,18-19H,6H2.
What are the key properties of 3-(fluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-2,5-diol?
3-(fluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-2,5-diol has a molecular weight of 275.20 g/mol, XLogP of 3.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-2,5-diol is sourced from PubChem (CID 54042291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).