5-bromo-4,5,5-trifluoropentanoate

C5H5BrF3O2- — CID 154255993

IUPAC5-bromo-4,5,5-trifluoropentanoate
SMILESO=C([O-])CCC(F)C(F)(F)Br
InChIInChI=1S/C5H6BrF3O2/c6-5(8,9)3(7)1-2-4(10)11/h3H,1-2H2,(H,10,11)/p-1
InChIKeyFJBKQETWAIUQGV-UHFFFAOYSA-M
MW233.99 g/mol
LogP0.84
Rot. Bonds4

About 5-bromo-4,5,5-trifluoropentanoate

5-bromo-4,5,5-trifluoropentanoate (PubChem CID 154255993) has the molecular formula C5H5BrF3O2- and a molecular weight of 233.99 g/mol. Its IUPAC name is 5-bromo-4,5,5-trifluoropentanoate.

Molecular Properties

Compound Name5-bromo-4,5,5-trifluoropentanoate
PubChem CID154255993
Molecular FormulaC5H5BrF3O2-
Molecular Weight233.99 g/mol
Exact Mass232.94
IUPAC Name5-bromo-4,5,5-trifluoropentanoate
SMILESO=C([O-])CCC(F)C(F)(F)Br
InChIInChI=1S/C5H6BrF3O2/c6-5(8,9)3(7)1-2-4(10)11/h3H,1-2H2,(H,10,11)/p-1
InChIKeyFJBKQETWAIUQGV-UHFFFAOYSA-M
XLogP0.84
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.99
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4,5,5-trifluoropentanoate?
The IUPAC name of 5-bromo-4,5,5-trifluoropentanoate (CID 154255993) is 5-bromo-4,5,5-trifluoropentanoate.
What is the SMILES notation for 5-bromo-4,5,5-trifluoropentanoate?
The canonical SMILES for 5-bromo-4,5,5-trifluoropentanoate is O=C([O-])CCC(F)C(F)(F)Br.
What is the InChIKey of 5-bromo-4,5,5-trifluoropentanoate?
The InChIKey is FJBKQETWAIUQGV-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H6BrF3O2/c6-5(8,9)3(7)1-2-4(10)11/h3H,1-2H2,(H,10,11)/p-1.
What are the key properties of 5-bromo-4,5,5-trifluoropentanoate?
5-bromo-4,5,5-trifluoropentanoate has a molecular weight of 233.99 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4,5,5-trifluoropentanoate is sourced from PubChem (CID 154255993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).