(2,2-diphenylacetyl) 2,2,2-trifluoroacetate

C16H11F3O3 — CID 90806086

IUPAC(2,2-diphenylacetyl) 2,2,2-trifluoroacetate
SMILESO=C(OC(=O)C(F)(F)F)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H11F3O3/c17-16(18,19)15(21)22-14(20)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H
InChIKeyTUMYJDJXTHUTOX-UHFFFAOYSA-N
MW308.26 g/mol
LogP3.45
Rot. Bonds3

About (2,2-diphenylacetyl) 2,2,2-trifluoroacetate

(2,2-diphenylacetyl) 2,2,2-trifluoroacetate (PubChem CID 90806086) has the molecular formula C16H11F3O3 and a molecular weight of 308.26 g/mol. Its IUPAC name is (2,2-diphenylacetyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2,2-diphenylacetyl) 2,2,2-trifluoroacetate
PubChem CID90806086
Molecular FormulaC16H11F3O3
Molecular Weight308.26 g/mol
Exact Mass308.07
IUPAC Name(2,2-diphenylacetyl) 2,2,2-trifluoroacetate
SMILESO=C(OC(=O)C(F)(F)F)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H11F3O3/c17-16(18,19)15(21)22-14(20)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H
InChIKeyTUMYJDJXTHUTOX-UHFFFAOYSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[iodo(phenyl)methyl] 2,2,2-trifluoroacetate
CID 69442009
(2,2-diphenylacetyl)oxymethyl 2,2-diphenylacetate
CID 15332487
2,2,3,3,4,4,4-heptafluorobutyl 2,2-diphenylacetate
CID 4086856
tris[(2,2-diphenylacetyl)oxy]stannyl 2,2-diphenylacetate
CID 141350105
(2-fluoro-1-phenylpropyl) 2,2,2-trifluoroacetate
CID 154716345
1,1,1-trifluoro-3-(4-methoxyphenyl)-3-phenylpropan-2-one
CID 15893139
phenylsulfanylmethyl 2,2,2-trifluoroacetate
CID 13452215
[(1R)-1-phenylethyl] 2,2-diphenylacetate
CID 11001611
(2,2,2-trifluoro-1-phenylethyl) hydrogen carbonate
CID 90981293
ethyl (2S,3S)-2-bromo-2-fluoro-3-hydroxy-3-phenylpropanoate
CID 101158378
acetyl 2,2,2-trifluoroacetate;triphenylphosphane
CID 174839065
ethyl 2,2-difluoro-5-oxo-4,5-diphenylpentanoate
CID 164684537

Frequently Asked Questions

What is the IUPAC name of (2,2-diphenylacetyl) 2,2,2-trifluoroacetate?
The IUPAC name of (2,2-diphenylacetyl) 2,2,2-trifluoroacetate (CID 90806086) is (2,2-diphenylacetyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (2,2-diphenylacetyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (2,2-diphenylacetyl) 2,2,2-trifluoroacetate is O=C(OC(=O)C(F)(F)F)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2,2-diphenylacetyl) 2,2,2-trifluoroacetate?
The InChIKey is TUMYJDJXTHUTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3O3/c17-16(18,19)15(21)22-14(20)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H.
What are the key properties of (2,2-diphenylacetyl) 2,2,2-trifluoroacetate?
(2,2-diphenylacetyl) 2,2,2-trifluoroacetate has a molecular weight of 308.26 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-diphenylacetyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 90806086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).