3-(bromomethyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-diol

C12H9BrF3NO2 — CID 54151086

IUPAC3-(bromomethyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-diol
SMILESOc1cc(CBr)c(O)n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H9BrF3NO2/c13-6-7-5-10(18)17(11(7)19)9-3-1-8(2-4-9)12(14,15)16/h1-5,18-19H,6H2
InChIKeyOHUIUAGMUUXVNY-UHFFFAOYSA-N
MW336.11 g/mol
LogP3.80
Rot. Bonds2

About 3-(bromomethyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-diol

3-(bromomethyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-diol (PubChem CID 54151086) has the molecular formula C12H9BrF3NO2 and a molecular weight of 336.11 g/mol. Its IUPAC name is 3-(bromomethyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name3-(bromomethyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-diol
PubChem CID54151086
Molecular FormulaC12H9BrF3NO2
Molecular Weight336.11 g/mol
Exact Mass334.98
IUPAC Name3-(bromomethyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-diol
SMILESOc1cc(CBr)c(O)n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H9BrF3NO2/c13-6-7-5-10(18)17(11(7)19)9-3-1-8(2-4-9)12(14,15)16/h1-5,18-19H,6H2
InChIKeyOHUIUAGMUUXVNY-UHFFFAOYSA-N
XLogP3.80
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.11
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-diol?
The IUPAC name of 3-(bromomethyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-diol (CID 54151086) is 3-(bromomethyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-diol.
What is the SMILES notation for 3-(bromomethyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-diol?
The canonical SMILES for 3-(bromomethyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-diol is Oc1cc(CBr)c(O)n1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-(bromomethyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-diol?
The InChIKey is OHUIUAGMUUXVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3NO2/c13-6-7-5-10(18)17(11(7)19)9-3-1-8(2-4-9)12(14,15)16/h1-5,18-19H,6H2.
What are the key properties of 3-(bromomethyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-diol?
3-(bromomethyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-diol has a molecular weight of 336.11 g/mol, XLogP of 3.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-diol is sourced from PubChem (CID 54151086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).