[4-(acetyloxymethyl)-2,3,5,6-tetrafluorophenyl]methyl acetate

C12H10F4O4 — CID 13255341

IUPAC[4-(acetyloxymethyl)-2,3,5,6-tetrafluorophenyl]methyl acetate
SMILESCC(=O)OCc1c(F)c(F)c(COC(C)=O)c(F)c1F
InChIInChI=1S/C12H10F4O4/c1-5(17)19-3-7-9(13)11(15)8(4-20-6(2)18)12(16)10(7)14/h3-4H2,1-2H3
InChIKeyGVROVXKDGSXQEO-UHFFFAOYSA-N
MW294.20 g/mol
LogP2.37
Rot. Bonds4

About [4-(acetyloxymethyl)-2,3,5,6-tetrafluorophenyl]methyl acetate

[4-(acetyloxymethyl)-2,3,5,6-tetrafluorophenyl]methyl acetate (PubChem CID 13255341) has the molecular formula C12H10F4O4 and a molecular weight of 294.20 g/mol. Its IUPAC name is [4-(acetyloxymethyl)-2,3,5,6-tetrafluorophenyl]methyl acetate.

Molecular Properties

Compound Name[4-(acetyloxymethyl)-2,3,5,6-tetrafluorophenyl]methyl acetate
PubChem CID13255341
Molecular FormulaC12H10F4O4
Molecular Weight294.20 g/mol
Exact Mass294.05
IUPAC Name[4-(acetyloxymethyl)-2,3,5,6-tetrafluorophenyl]methyl acetate
SMILESCC(=O)OCc1c(F)c(F)c(COC(C)=O)c(F)c1F
InChIInChI=1S/C12H10F4O4/c1-5(17)19-3-7-9(13)11(15)8(4-20-6(2)18)12(16)10(7)14/h3-4H2,1-2H3
InChIKeyGVROVXKDGSXQEO-UHFFFAOYSA-N
XLogP2.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(acetyloxymethyl)-2,3,5,6-tetrafluorophenyl]methyl acetate?
The IUPAC name of [4-(acetyloxymethyl)-2,3,5,6-tetrafluorophenyl]methyl acetate (CID 13255341) is [4-(acetyloxymethyl)-2,3,5,6-tetrafluorophenyl]methyl acetate.
What is the SMILES notation for [4-(acetyloxymethyl)-2,3,5,6-tetrafluorophenyl]methyl acetate?
The canonical SMILES for [4-(acetyloxymethyl)-2,3,5,6-tetrafluorophenyl]methyl acetate is CC(=O)OCc1c(F)c(F)c(COC(C)=O)c(F)c1F.
What is the InChIKey of [4-(acetyloxymethyl)-2,3,5,6-tetrafluorophenyl]methyl acetate?
The InChIKey is GVROVXKDGSXQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4O4/c1-5(17)19-3-7-9(13)11(15)8(4-20-6(2)18)12(16)10(7)14/h3-4H2,1-2H3.
What are the key properties of [4-(acetyloxymethyl)-2,3,5,6-tetrafluorophenyl]methyl acetate?
[4-(acetyloxymethyl)-2,3,5,6-tetrafluorophenyl]methyl acetate has a molecular weight of 294.20 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(acetyloxymethyl)-2,3,5,6-tetrafluorophenyl]methyl acetate is sourced from PubChem (CID 13255341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).