(1S,4S,8R)-4-bromo-8-(2-fluoroethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one

C9H10BrFO2 — CID 10658234

IUPAC(1S,4S,8R)-4-bromo-8-(2-fluoroethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one
SMILESO=C1O[C@@H]2C=C[C@@]1(Br)[C@@H](CCF)C2
InChIInChI=1S/C9H10BrFO2/c10-9-3-1-7(13-8(9)12)5-6(9)2-4-11/h1,3,6-7H,2,4-5H2/t6-,7+,9+/m0/s1
InChIKeyGOFPRTCFOXWLHO-LKEWCRSYSA-N
MW249.08 g/mol
LogP1.98
Rot. Bonds2

About (1S,4S,8R)-4-bromo-8-(2-fluoroethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one

(1S,4S,8R)-4-bromo-8-(2-fluoroethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one (PubChem CID 10658234) has the molecular formula C9H10BrFO2 and a molecular weight of 249.08 g/mol. Its IUPAC name is (1S,4S,8R)-4-bromo-8-(2-fluoroethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one.

Molecular Properties

Compound Name(1S,4S,8R)-4-bromo-8-(2-fluoroethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one
PubChem CID10658234
Molecular FormulaC9H10BrFO2
Molecular Weight249.08 g/mol
Exact Mass247.98
IUPAC Name(1S,4S,8R)-4-bromo-8-(2-fluoroethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one
SMILESO=C1O[C@@H]2C=C[C@@]1(Br)[C@@H](CCF)C2
InChIInChI=1S/C9H10BrFO2/c10-9-3-1-7(13-8(9)12)5-6(9)2-4-11/h1,3,6-7H,2,4-5H2/t6-,7+,9+/m0/s1
InChIKeyGOFPRTCFOXWLHO-LKEWCRSYSA-N
XLogP1.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.08
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,8R)-4-bromo-8-(2-fluoroethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The IUPAC name of (1S,4S,8R)-4-bromo-8-(2-fluoroethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one (CID 10658234) is (1S,4S,8R)-4-bromo-8-(2-fluoroethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one.
What is the SMILES notation for (1S,4S,8R)-4-bromo-8-(2-fluoroethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The canonical SMILES for (1S,4S,8R)-4-bromo-8-(2-fluoroethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one is O=C1O[C@@H]2C=C[C@@]1(Br)[C@@H](CCF)C2.
What is the InChIKey of (1S,4S,8R)-4-bromo-8-(2-fluoroethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The InChIKey is GOFPRTCFOXWLHO-LKEWCRSYSA-N. The full InChI is InChI=1S/C9H10BrFO2/c10-9-3-1-7(13-8(9)12)5-6(9)2-4-11/h1,3,6-7H,2,4-5H2/t6-,7+,9+/m0/s1.
What are the key properties of (1S,4S,8R)-4-bromo-8-(2-fluoroethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one?
(1S,4S,8R)-4-bromo-8-(2-fluoroethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one has a molecular weight of 249.08 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,8R)-4-bromo-8-(2-fluoroethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one is sourced from PubChem (CID 10658234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).