2-bromo-2-fluoro-2-(3-oxocyclopentyl)acetate

C7H7BrFO3- — CID 22634783

IUPAC2-bromo-2-fluoro-2-(3-oxocyclopentyl)acetate
SMILESO=C1CCC(C(F)(Br)C(=O)[O-])C1
InChIInChI=1S/C7H8BrFO3/c8-7(9,6(11)12)4-1-2-5(10)3-4/h4H,1-3H2,(H,11,12)/p-1
InChIKeyUNMUUAULKGIEDY-UHFFFAOYSA-M
MW238.03 g/mol
LogP0.17
Rot. Bonds2

About 2-bromo-2-fluoro-2-(3-oxocyclopentyl)acetate

2-bromo-2-fluoro-2-(3-oxocyclopentyl)acetate (PubChem CID 22634783) has the molecular formula C7H7BrFO3- and a molecular weight of 238.03 g/mol. Its IUPAC name is 2-bromo-2-fluoro-2-(3-oxocyclopentyl)acetate.

Molecular Properties

Compound Name2-bromo-2-fluoro-2-(3-oxocyclopentyl)acetate
PubChem CID22634783
Molecular FormulaC7H7BrFO3-
Molecular Weight238.03 g/mol
Exact Mass236.96
IUPAC Name2-bromo-2-fluoro-2-(3-oxocyclopentyl)acetate
SMILESO=C1CCC(C(F)(Br)C(=O)[O-])C1
InChIInChI=1S/C7H8BrFO3/c8-7(9,6(11)12)4-1-2-5(10)3-4/h4H,1-3H2,(H,11,12)/p-1
InChIKeyUNMUUAULKGIEDY-UHFFFAOYSA-M
XLogP0.17
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.03
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-bromo-2-fluoro-2-(3-oxocyclopentyl)acetate?
The IUPAC name of 2-bromo-2-fluoro-2-(3-oxocyclopentyl)acetate (CID 22634783) is 2-bromo-2-fluoro-2-(3-oxocyclopentyl)acetate.
What is the SMILES notation for 2-bromo-2-fluoro-2-(3-oxocyclopentyl)acetate?
The canonical SMILES for 2-bromo-2-fluoro-2-(3-oxocyclopentyl)acetate is O=C1CCC(C(F)(Br)C(=O)[O-])C1.
What is the InChIKey of 2-bromo-2-fluoro-2-(3-oxocyclopentyl)acetate?
The InChIKey is UNMUUAULKGIEDY-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8BrFO3/c8-7(9,6(11)12)4-1-2-5(10)3-4/h4H,1-3H2,(H,11,12)/p-1.
What are the key properties of 2-bromo-2-fluoro-2-(3-oxocyclopentyl)acetate?
2-bromo-2-fluoro-2-(3-oxocyclopentyl)acetate has a molecular weight of 238.03 g/mol, XLogP of 0.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-fluoro-2-(3-oxocyclopentyl)acetate is sourced from PubChem (CID 22634783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).