(2,2,2-trifluoroacetyl) 3-(2,2,2-trifluoroacetyl)oxybenzoate

C11H4F6O5 — CID 91735139

IUPAC(2,2,2-trifluoroacetyl) 3-(2,2,2-trifluoroacetyl)oxybenzoate
SMILESO=C(OC(=O)C(F)(F)F)c1cccc(OC(=O)C(F)(F)F)c1
InChIInChI=1S/C11H4F6O5/c12-10(13,14)8(19)21-6-3-1-2-5(4-6)7(18)22-9(20)11(15,16)17/h1-4H
InChIKeyQOQCOHFUGYJITO-UHFFFAOYSA-N
MW330.14 g/mol
LogP2.40
Rot. Bonds2

About (2,2,2-trifluoroacetyl) 3-(2,2,2-trifluoroacetyl)oxybenzoate

(2,2,2-trifluoroacetyl) 3-(2,2,2-trifluoroacetyl)oxybenzoate (PubChem CID 91735139) has the molecular formula C11H4F6O5 and a molecular weight of 330.14 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-(2,2,2-trifluoroacetyl)oxybenzoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3-(2,2,2-trifluoroacetyl)oxybenzoate
PubChem CID91735139
Molecular FormulaC11H4F6O5
Molecular Weight330.14 g/mol
Exact Mass330.00
IUPAC Name(2,2,2-trifluoroacetyl) 3-(2,2,2-trifluoroacetyl)oxybenzoate
SMILESO=C(OC(=O)C(F)(F)F)c1cccc(OC(=O)C(F)(F)F)c1
InChIInChI=1S/C11H4F6O5/c12-10(13,14)8(19)21-6-3-1-2-5(4-6)7(18)22-9(20)11(15,16)17/h1-4H
InChIKeyQOQCOHFUGYJITO-UHFFFAOYSA-N
XLogP2.40
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.14
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-Phenoxybenzoic acid
CID 19539
Triflusal
CID 9458
Phenyl benzoate
CID 7169
3-Methoxybenzoic Acid
CID 11461
4-Fluoro-3-phenoxybenzoic acid
CID 157032
Acetylsalicylate
CID 3434975
3-Ethoxybenzoic acid
CID 12126
3-Propoxybenzoic acid
CID 586799
Cresentyl
CID 69193
4'-Hydroxy-3-phenoxybenzoic acid
CID 161852
3-Acetylphenyl benzoate
CID 266111
3-Isopropoxybenzoic acid
CID 586709

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-(2,2,2-trifluoroacetyl)oxybenzoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3-(2,2,2-trifluoroacetyl)oxybenzoate (CID 91735139) is (2,2,2-trifluoroacetyl) 3-(2,2,2-trifluoroacetyl)oxybenzoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-(2,2,2-trifluoroacetyl)oxybenzoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3-(2,2,2-trifluoroacetyl)oxybenzoate is O=C(OC(=O)C(F)(F)F)c1cccc(OC(=O)C(F)(F)F)c1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3-(2,2,2-trifluoroacetyl)oxybenzoate?
The InChIKey is QOQCOHFUGYJITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4F6O5/c12-10(13,14)8(19)21-6-3-1-2-5(4-6)7(18)22-9(20)11(15,16)17/h1-4H.
What are the key properties of (2,2,2-trifluoroacetyl) 3-(2,2,2-trifluoroacetyl)oxybenzoate?
(2,2,2-trifluoroacetyl) 3-(2,2,2-trifluoroacetyl)oxybenzoate has a molecular weight of 330.14 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 3-(2,2,2-trifluoroacetyl)oxybenzoate is sourced from PubChem (CID 91735139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).