3-bromo-2-(trifluoromethyl)-1H-pyrrole;ethyl formate

C8H9BrF3NO2 — CID 175380933

IUPAC3-bromo-2-(trifluoromethyl)-1H-pyrrole;ethyl formate
SMILESCCOC=O.FC(F)(F)c1[nH]ccc1Br
InChIInChI=1S/C5H3BrF3N.C3H6O2/c6-3-1-2-10-4(3)5(7,8)9;1-2-5-3-4/h1-2,10H;3H,2H2,1H3
InChIKeyLOSCZXXVCQVGAD-UHFFFAOYSA-N
MW288.06 g/mol
LogP2.98
Rot. Bonds2

About 3-bromo-2-(trifluoromethyl)-1H-pyrrole;ethyl formate

3-bromo-2-(trifluoromethyl)-1H-pyrrole;ethyl formate (PubChem CID 175380933) has the molecular formula C8H9BrF3NO2 and a molecular weight of 288.06 g/mol. Its IUPAC name is 3-bromo-2-(trifluoromethyl)-1H-pyrrole;ethyl formate.

Molecular Properties

Compound Name3-bromo-2-(trifluoromethyl)-1H-pyrrole;ethyl formate
PubChem CID175380933
Molecular FormulaC8H9BrF3NO2
Molecular Weight288.06 g/mol
Exact Mass286.98
IUPAC Name3-bromo-2-(trifluoromethyl)-1H-pyrrole;ethyl formate
SMILESCCOC=O.FC(F)(F)c1[nH]ccc1Br
InChIInChI=1S/C5H3BrF3N.C3H6O2/c6-3-1-2-10-4(3)5(7,8)9;1-2-5-3-4/h1-2,10H;3H,2H2,1H3
InChIKeyLOSCZXXVCQVGAD-UHFFFAOYSA-N
XLogP2.98
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.06
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl formate;2-fluoro-1H-pyrrole
CID 174734969
ethyl formate;4-methyl-1H-indole
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2-[4-bromo-5-(trifluoromethyl)-1H-pyrrol-2-yl]ethyl formate
CID 175380934
5,6-dichloro-1H-indole;ethyl formate
CID 174500972
lithium;ethyl formate;hydroxide
CID 174914217
1,3-difluorobenzene;ethyl formate
CID 159397616
ethyl formate;1H-indol-5-amine
CID 157059520
3-(bromomethyl)-2-(trifluoromethyl)-1H-pyrrole
CID 174946953
3-bromo-4-methylthiophene;ethyl formate
CID 175259272
ethyl formate;trifluoroborane
CID 88614500
ethyl formate;4-methoxy-1H-indole
CID 175194292
4,6-dichloro-1H-indole;ethyl formate
CID 158034405

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(trifluoromethyl)-1H-pyrrole;ethyl formate?
The IUPAC name of 3-bromo-2-(trifluoromethyl)-1H-pyrrole;ethyl formate (CID 175380933) is 3-bromo-2-(trifluoromethyl)-1H-pyrrole;ethyl formate.
What is the SMILES notation for 3-bromo-2-(trifluoromethyl)-1H-pyrrole;ethyl formate?
The canonical SMILES for 3-bromo-2-(trifluoromethyl)-1H-pyrrole;ethyl formate is CCOC=O.FC(F)(F)c1[nH]ccc1Br.
What is the InChIKey of 3-bromo-2-(trifluoromethyl)-1H-pyrrole;ethyl formate?
The InChIKey is LOSCZXXVCQVGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3BrF3N.C3H6O2/c6-3-1-2-10-4(3)5(7,8)9;1-2-5-3-4/h1-2,10H;3H,2H2,1H3.
What are the key properties of 3-bromo-2-(trifluoromethyl)-1H-pyrrole;ethyl formate?
3-bromo-2-(trifluoromethyl)-1H-pyrrole;ethyl formate has a molecular weight of 288.06 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(trifluoromethyl)-1H-pyrrole;ethyl formate is sourced from PubChem (CID 175380933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).