[(2S)-2-acetyloxy-2-(4-bromo-2-fluorophenyl)ethyl] acetate

C12H12BrFO4 — CID 134843282

IUPAC[(2S)-2-acetyloxy-2-(4-bromo-2-fluorophenyl)ethyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)c1ccc(Br)cc1F
InChIInChI=1S/C12H12BrFO4/c1-7(15)17-6-12(18-8(2)16)10-4-3-9(13)5-11(10)14/h3-5,12H,6H2,1-2H3/t12-/m1/s1
InChIKeyREYXWLUVJMZQNR-GFCCVEGCSA-N
MW319.13 g/mol
LogP2.76
Rot. Bonds4

About [(2S)-2-acetyloxy-2-(4-bromo-2-fluorophenyl)ethyl] acetate

[(2S)-2-acetyloxy-2-(4-bromo-2-fluorophenyl)ethyl] acetate (PubChem CID 134843282) has the molecular formula C12H12BrFO4 and a molecular weight of 319.13 g/mol. Its IUPAC name is [(2S)-2-acetyloxy-2-(4-bromo-2-fluorophenyl)ethyl] acetate.

Molecular Properties

Compound Name[(2S)-2-acetyloxy-2-(4-bromo-2-fluorophenyl)ethyl] acetate
PubChem CID134843282
Molecular FormulaC12H12BrFO4
Molecular Weight319.13 g/mol
Exact Mass317.99
IUPAC Name[(2S)-2-acetyloxy-2-(4-bromo-2-fluorophenyl)ethyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)c1ccc(Br)cc1F
InChIInChI=1S/C12H12BrFO4/c1-7(15)17-6-12(18-8(2)16)10-4-3-9(13)5-11(10)14/h3-5,12H,6H2,1-2H3/t12-/m1/s1
InChIKeyREYXWLUVJMZQNR-GFCCVEGCSA-N
XLogP2.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.13
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-acetyloxy-2-(4-bromo-2-fluorophenyl)ethyl] acetate?
The IUPAC name of [(2S)-2-acetyloxy-2-(4-bromo-2-fluorophenyl)ethyl] acetate (CID 134843282) is [(2S)-2-acetyloxy-2-(4-bromo-2-fluorophenyl)ethyl] acetate.
What is the SMILES notation for [(2S)-2-acetyloxy-2-(4-bromo-2-fluorophenyl)ethyl] acetate?
The canonical SMILES for [(2S)-2-acetyloxy-2-(4-bromo-2-fluorophenyl)ethyl] acetate is CC(=O)OC[C@@H](OC(C)=O)c1ccc(Br)cc1F.
What is the InChIKey of [(2S)-2-acetyloxy-2-(4-bromo-2-fluorophenyl)ethyl] acetate?
The InChIKey is REYXWLUVJMZQNR-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H12BrFO4/c1-7(15)17-6-12(18-8(2)16)10-4-3-9(13)5-11(10)14/h3-5,12H,6H2,1-2H3/t12-/m1/s1.
What are the key properties of [(2S)-2-acetyloxy-2-(4-bromo-2-fluorophenyl)ethyl] acetate?
[(2S)-2-acetyloxy-2-(4-bromo-2-fluorophenyl)ethyl] acetate has a molecular weight of 319.13 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-acetyloxy-2-(4-bromo-2-fluorophenyl)ethyl] acetate is sourced from PubChem (CID 134843282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).