methyl 4-bromo-1-(trifluoromethyl)pyrrole-2-carboxylate

C7H5BrF3NO2 — CID 165461132

IUPACmethyl 4-bromo-1-(trifluoromethyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(Br)cn1C(F)(F)F
InChIInChI=1S/C7H5BrF3NO2/c1-14-6(13)5-2-4(8)3-12(5)7(9,10)11/h2-3H,1H3
InChIKeyFPVGZPKOLUZQIO-UHFFFAOYSA-N
MW272.02 g/mol
LogP2.51
Rot. Bonds1

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

methyl 4-bromo-1-(trifluoromethyl)pyrrole-2-carboxylate (PubChem CID 165461132) has the molecular formula C7H5BrF3NO2 and a molecular weight of 272.02 g/mol. Its IUPAC name is methyl 4-bromo-1-(trifluoromethyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-1-(trifluoromethyl)pyrrole-2-carboxylate
PubChem CID165461132
Molecular FormulaC7H5BrF3NO2
Molecular Weight272.02 g/mol
Exact Mass270.95
IUPAC Namemethyl 4-bromo-1-(trifluoromethyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(Br)cn1C(F)(F)F
InChIInChI=1S/C7H5BrF3NO2/c1-14-6(13)5-2-4(8)3-12(5)7(9,10)11/h2-3H,1H3
InChIKeyFPVGZPKOLUZQIO-UHFFFAOYSA-N
XLogP2.51
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.02
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-1-(trifluoromethyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 4-bromo-1-(trifluoromethyl)pyrrole-2-carboxylate (CID 165461132) is methyl 4-bromo-1-(trifluoromethyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-1-(trifluoromethyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-bromo-1-(trifluoromethyl)pyrrole-2-carboxylate is COC(=O)c1cc(Br)cn1C(F)(F)F.
What is the InChIKey of methyl 4-bromo-1-(trifluoromethyl)pyrrole-2-carboxylate?
The InChIKey is FPVGZPKOLUZQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrF3NO2/c1-14-6(13)5-2-4(8)3-12(5)7(9,10)11/h2-3H,1H3.
What are the key properties of methyl 4-bromo-1-(trifluoromethyl)pyrrole-2-carboxylate?
methyl 4-bromo-1-(trifluoromethyl)pyrrole-2-carboxylate has a molecular weight of 272.02 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-1-(trifluoromethyl)pyrrole-2-carboxylate is sourced from PubChem (CID 165461132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).