5-bromo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-3-carboxylic acid

C10H11BrF3NO3 — CID 79114500

IUPAC5-bromo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-3-carboxylic acid
SMILESO=C(O)c1cc(Br)n(CCCOCC(F)(F)F)c1
InChIInChI=1S/C10H11BrF3NO3/c11-8-4-7(9(16)17)5-15(8)2-1-3-18-6-10(12,13)14/h4-5H,1-3,6H2,(H,16,17)
InChIKeyFMJAQJJKZDYXMP-UHFFFAOYSA-N
MW330.10 g/mol
LogP2.92
Rot. Bonds6

About 5-bromo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-3-carboxylic acid

5-bromo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-3-carboxylic acid (PubChem CID 79114500) has the molecular formula C10H11BrF3NO3 and a molecular weight of 330.10 g/mol. Its IUPAC name is 5-bromo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-3-carboxylic acid
PubChem CID79114500
Molecular FormulaC10H11BrF3NO3
Molecular Weight330.10 g/mol
Exact Mass328.99
IUPAC Name5-bromo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-3-carboxylic acid
SMILESO=C(O)c1cc(Br)n(CCCOCC(F)(F)F)c1
InChIInChI=1S/C10H11BrF3NO3/c11-8-4-7(9(16)17)5-15(8)2-1-3-18-6-10(12,13)14/h4-5H,1-3,6H2,(H,16,17)
InChIKeyFMJAQJJKZDYXMP-UHFFFAOYSA-N
XLogP2.92
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.10
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-3-carboxylic acid?
The IUPAC name of 5-bromo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-3-carboxylic acid (CID 79114500) is 5-bromo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-bromo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-bromo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-3-carboxylic acid is O=C(O)c1cc(Br)n(CCCOCC(F)(F)F)c1.
What is the InChIKey of 5-bromo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-3-carboxylic acid?
The InChIKey is FMJAQJJKZDYXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF3NO3/c11-8-4-7(9(16)17)5-15(8)2-1-3-18-6-10(12,13)14/h4-5H,1-3,6H2,(H,16,17).
What are the key properties of 5-bromo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-3-carboxylic acid?
5-bromo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-3-carboxylic acid has a molecular weight of 330.10 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 79114500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).