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

C12H13FO4 — CID 132579965

IUPAC[(2S)-2-acetyloxy-2-(4-fluorophenyl)ethyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)c1ccc(F)cc1
InChIInChI=1S/C12H13FO4/c1-8(14)16-7-12(17-9(2)15)10-3-5-11(13)6-4-10/h3-6,12H,7H2,1-2H3/t12-/m1/s1
InChIKeyOIFZNQQXHNGXJH-GFCCVEGCSA-N
MW240.23 g/mol
LogP1.99
Rot. Bonds4

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

[(2S)-2-acetyloxy-2-(4-fluorophenyl)ethyl] acetate (PubChem CID 132579965) has the molecular formula C12H13FO4 and a molecular weight of 240.23 g/mol. Its IUPAC name is [(2S)-2-acetyloxy-2-(4-fluorophenyl)ethyl] acetate.

Molecular Properties

Compound Name[(2S)-2-acetyloxy-2-(4-fluorophenyl)ethyl] acetate
PubChem CID132579965
Molecular FormulaC12H13FO4
Molecular Weight240.23 g/mol
Exact Mass240.08
IUPAC Name[(2S)-2-acetyloxy-2-(4-fluorophenyl)ethyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)c1ccc(F)cc1
InChIInChI=1S/C12H13FO4/c1-8(14)16-7-12(17-9(2)15)10-3-5-11(13)6-4-10/h3-6,12H,7H2,1-2H3/t12-/m1/s1
InChIKeyOIFZNQQXHNGXJH-GFCCVEGCSA-N
XLogP1.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 51.99
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-fluorophenyl)ethyl] acetate?
The IUPAC name of [(2S)-2-acetyloxy-2-(4-fluorophenyl)ethyl] acetate (CID 132579965) is [(2S)-2-acetyloxy-2-(4-fluorophenyl)ethyl] acetate.
What is the SMILES notation for [(2S)-2-acetyloxy-2-(4-fluorophenyl)ethyl] acetate?
The canonical SMILES for [(2S)-2-acetyloxy-2-(4-fluorophenyl)ethyl] acetate is CC(=O)OC[C@@H](OC(C)=O)c1ccc(F)cc1.
What is the InChIKey of [(2S)-2-acetyloxy-2-(4-fluorophenyl)ethyl] acetate?
The InChIKey is OIFZNQQXHNGXJH-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H13FO4/c1-8(14)16-7-12(17-9(2)15)10-3-5-11(13)6-4-10/h3-6,12H,7H2,1-2H3/t12-/m1/s1.
What are the key properties of [(2S)-2-acetyloxy-2-(4-fluorophenyl)ethyl] acetate?
[(2S)-2-acetyloxy-2-(4-fluorophenyl)ethyl] acetate has a molecular weight of 240.23 g/mol, XLogP of 1.99, 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-fluorophenyl)ethyl] acetate is sourced from PubChem (CID 132579965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).