[2-[2-methoxy-2-oxo-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate

C13H8F6O6 — CID 91749152

IUPAC[2-[2-methoxy-2-oxo-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate
SMILESCOC(=O)C(OC(=O)C(F)(F)F)c1ccccc1OC(=O)C(F)(F)F
InChIInChI=1S/C13H8F6O6/c1-23-9(20)8(25-11(22)13(17,18)19)6-4-2-3-5-7(6)24-10(21)12(14,15)16/h2-5,8H,1H3
InChIKeyBLHLVZYDEGKOFS-UHFFFAOYSA-N
MW374.19 g/mol
LogP2.47
Rot. Bonds4

About [2-[2-methoxy-2-oxo-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate

[2-[2-methoxy-2-oxo-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 91749152) has the molecular formula C13H8F6O6 and a molecular weight of 374.19 g/mol. Its IUPAC name is [2-[2-methoxy-2-oxo-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[2-methoxy-2-oxo-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate
PubChem CID91749152
Molecular FormulaC13H8F6O6
Molecular Weight374.19 g/mol
Exact Mass374.02
IUPAC Name[2-[2-methoxy-2-oxo-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate
SMILESCOC(=O)C(OC(=O)C(F)(F)F)c1ccccc1OC(=O)C(F)(F)F
InChIInChI=1S/C13H8F6O6/c1-23-9(20)8(25-11(22)13(17,18)19)6-4-2-3-5-7(6)24-10(21)12(14,15)16/h2-5,8H,1H3
InChIKeyBLHLVZYDEGKOFS-UHFFFAOYSA-N
XLogP2.47
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.19
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-methoxy-2-oxo-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[2-methoxy-2-oxo-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate (CID 91749152) is [2-[2-methoxy-2-oxo-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[2-methoxy-2-oxo-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[2-methoxy-2-oxo-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate is COC(=O)C(OC(=O)C(F)(F)F)c1ccccc1OC(=O)C(F)(F)F.
What is the InChIKey of [2-[2-methoxy-2-oxo-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate?
The InChIKey is BLHLVZYDEGKOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F6O6/c1-23-9(20)8(25-11(22)13(17,18)19)6-4-2-3-5-7(6)24-10(21)12(14,15)16/h2-5,8H,1H3.
What are the key properties of [2-[2-methoxy-2-oxo-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate?
[2-[2-methoxy-2-oxo-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 374.19 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-methoxy-2-oxo-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91749152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).