methyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrole-2-carboxylate

C13H9BrF3NO2 — CID 69085214

IUPACmethyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1-c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C13H9BrF3NO2/c1-20-12(19)11-3-2-6-18(11)10-5-4-8(7-9(10)14)13(15,16)17/h2-7H,1H3
InChIKeyJOXASFLGHIGEJG-UHFFFAOYSA-N
MW348.12 g/mol
LogP4.05
Rot. Bonds2

About methyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrole-2-carboxylate

methyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrole-2-carboxylate (PubChem CID 69085214) has the molecular formula C13H9BrF3NO2 and a molecular weight of 348.12 g/mol. Its IUPAC name is methyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
PubChem CID69085214
Molecular FormulaC13H9BrF3NO2
Molecular Weight348.12 g/mol
Exact Mass346.98
IUPAC Namemethyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1-c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C13H9BrF3NO2/c1-20-12(19)11-3-2-6-18(11)10-5-4-8(7-9(10)14)13(15,16)17/h2-7H,1H3
InChIKeyJOXASFLGHIGEJG-UHFFFAOYSA-N
XLogP4.05
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.12
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrole-2-carboxylate (CID 69085214) is methyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrole-2-carboxylate is COC(=O)c1cccn1-c1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of methyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrole-2-carboxylate?
The InChIKey is JOXASFLGHIGEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3NO2/c1-20-12(19)11-3-2-6-18(11)10-5-4-8(7-9(10)14)13(15,16)17/h2-7H,1H3.
What are the key properties of methyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrole-2-carboxylate?
methyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrole-2-carboxylate has a molecular weight of 348.12 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 69085214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).