methyl 2-(2,2,2-trifluoroacetyl)oxybenzoate

C10H7F3O4 — CID 54299831

IUPACmethyl 2-(2,2,2-trifluoroacetyl)oxybenzoate
SMILESCOC(=O)c1ccccc1OC(=O)C(F)(F)F
InChIInChI=1S/C10H7F3O4/c1-16-8(14)6-4-2-3-5-7(6)17-9(15)10(11,12)13/h2-5H,1H3
InChIKeyXTKKFZNCNWDIPG-UHFFFAOYSA-N
MW248.16 g/mol
LogP1.94
Rot. Bonds2

About methyl 2-(2,2,2-trifluoroacetyl)oxybenzoate

methyl 2-(2,2,2-trifluoroacetyl)oxybenzoate (PubChem CID 54299831) has the molecular formula C10H7F3O4 and a molecular weight of 248.16 g/mol. Its IUPAC name is methyl 2-(2,2,2-trifluoroacetyl)oxybenzoate.

Molecular Properties

Compound Namemethyl 2-(2,2,2-trifluoroacetyl)oxybenzoate
PubChem CID54299831
Molecular FormulaC10H7F3O4
Molecular Weight248.16 g/mol
Exact Mass248.03
IUPAC Namemethyl 2-(2,2,2-trifluoroacetyl)oxybenzoate
SMILESCOC(=O)c1ccccc1OC(=O)C(F)(F)F
InChIInChI=1S/C10H7F3O4/c1-16-8(14)6-4-2-3-5-7(6)17-9(15)10(11,12)13/h2-5H,1H3
InChIKeyXTKKFZNCNWDIPG-UHFFFAOYSA-N
XLogP1.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 2-(2,2,2-trifluoroacetyl)oxybenzoate?
The IUPAC name of methyl 2-(2,2,2-trifluoroacetyl)oxybenzoate (CID 54299831) is methyl 2-(2,2,2-trifluoroacetyl)oxybenzoate.
What is the SMILES notation for methyl 2-(2,2,2-trifluoroacetyl)oxybenzoate?
The canonical SMILES for methyl 2-(2,2,2-trifluoroacetyl)oxybenzoate is COC(=O)c1ccccc1OC(=O)C(F)(F)F.
What is the InChIKey of methyl 2-(2,2,2-trifluoroacetyl)oxybenzoate?
The InChIKey is XTKKFZNCNWDIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3O4/c1-16-8(14)6-4-2-3-5-7(6)17-9(15)10(11,12)13/h2-5H,1H3.
What are the key properties of methyl 2-(2,2,2-trifluoroacetyl)oxybenzoate?
methyl 2-(2,2,2-trifluoroacetyl)oxybenzoate has a molecular weight of 248.16 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2,2-trifluoroacetyl)oxybenzoate is sourced from PubChem (CID 54299831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).