2-[4-bromo-5-(trifluoromethyl)-1H-pyrrol-2-yl]ethyl formate

C8H7BrF3NO2 — CID 175380934

IUPAC2-[4-bromo-5-(trifluoromethyl)-1H-pyrrol-2-yl]ethyl formate
SMILESO=COCCc1cc(Br)c(C(F)(F)F)[nH]1
InChIInChI=1S/C8H7BrF3NO2/c9-6-3-5(1-2-15-4-14)13-7(6)8(10,11)12/h3-4,13H,1-2H2
InChIKeyGQGRLSHRRQTFGN-UHFFFAOYSA-N
MW286.05 g/mol
LogP2.51
Rot. Bonds4

About 2-[4-bromo-5-(trifluoromethyl)-1H-pyrrol-2-yl]ethyl formate

2-[4-bromo-5-(trifluoromethyl)-1H-pyrrol-2-yl]ethyl formate (PubChem CID 175380934) has the molecular formula C8H7BrF3NO2 and a molecular weight of 286.05 g/mol. Its IUPAC name is 2-[4-bromo-5-(trifluoromethyl)-1H-pyrrol-2-yl]ethyl formate.

Molecular Properties

Compound Name2-[4-bromo-5-(trifluoromethyl)-1H-pyrrol-2-yl]ethyl formate
PubChem CID175380934
Molecular FormulaC8H7BrF3NO2
Molecular Weight286.05 g/mol
Exact Mass284.96
IUPAC Name2-[4-bromo-5-(trifluoromethyl)-1H-pyrrol-2-yl]ethyl formate
SMILESO=COCCc1cc(Br)c(C(F)(F)F)[nH]1
InChIInChI=1S/C8H7BrF3NO2/c9-6-3-5(1-2-15-4-14)13-7(6)8(10,11)12/h3-4,13H,1-2H2
InChIKeyGQGRLSHRRQTFGN-UHFFFAOYSA-N
XLogP2.51
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.05
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-(trifluoromethyl)-1H-pyrrol-2-yl]ethyl formate?
The IUPAC name of 2-[4-bromo-5-(trifluoromethyl)-1H-pyrrol-2-yl]ethyl formate (CID 175380934) is 2-[4-bromo-5-(trifluoromethyl)-1H-pyrrol-2-yl]ethyl formate.
What is the SMILES notation for 2-[4-bromo-5-(trifluoromethyl)-1H-pyrrol-2-yl]ethyl formate?
The canonical SMILES for 2-[4-bromo-5-(trifluoromethyl)-1H-pyrrol-2-yl]ethyl formate is O=COCCc1cc(Br)c(C(F)(F)F)[nH]1.
What is the InChIKey of 2-[4-bromo-5-(trifluoromethyl)-1H-pyrrol-2-yl]ethyl formate?
The InChIKey is GQGRLSHRRQTFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3NO2/c9-6-3-5(1-2-15-4-14)13-7(6)8(10,11)12/h3-4,13H,1-2H2.
What are the key properties of 2-[4-bromo-5-(trifluoromethyl)-1H-pyrrol-2-yl]ethyl formate?
2-[4-bromo-5-(trifluoromethyl)-1H-pyrrol-2-yl]ethyl formate has a molecular weight of 286.05 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-(trifluoromethyl)-1H-pyrrol-2-yl]ethyl formate is sourced from PubChem (CID 175380934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).