acetyl 2,2-difluoro-2-(trifluoromethoxy)acetate

C5H3F5O4 — CID 175561755

IUPACacetyl 2,2-difluoro-2-(trifluoromethoxy)acetate
SMILESCC(=O)OC(=O)C(F)(F)OC(F)(F)F
InChIInChI=1S/C5H3F5O4/c1-2(11)13-3(12)4(6,7)14-5(8,9)10/h1H3
InChIKeyVDFWUNLIDXGYER-UHFFFAOYSA-N
MW222.06 g/mol
LogP1.21
Rot. Bonds2

About acetyl 2,2-difluoro-2-(trifluoromethoxy)acetate

acetyl 2,2-difluoro-2-(trifluoromethoxy)acetate (PubChem CID 175561755) has the molecular formula C5H3F5O4 and a molecular weight of 222.06 g/mol. Its IUPAC name is acetyl 2,2-difluoro-2-(trifluoromethoxy)acetate.

Molecular Properties

Compound Nameacetyl 2,2-difluoro-2-(trifluoromethoxy)acetate
PubChem CID175561755
Molecular FormulaC5H3F5O4
Molecular Weight222.06 g/mol
Exact Mass222.00
IUPAC Nameacetyl 2,2-difluoro-2-(trifluoromethoxy)acetate
SMILESCC(=O)OC(=O)C(F)(F)OC(F)(F)F
InChIInChI=1S/C5H3F5O4/c1-2(11)13-3(12)4(6,7)14-5(8,9)10/h1H3
InChIKeyVDFWUNLIDXGYER-UHFFFAOYSA-N
XLogP1.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.06
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze acetyl 2,2-difluoro-2-(trifluoromethoxy)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetyl 2,2,2-trifluoroacetate;copper
CID 174842973
acetic acid;acetyl 2,2,2-trifluoroacetate
CID 175408776
acetyl 2,2,2-trifluoroacetate;nitric acid
CID 174419979
acetyl 2,2-dimethylpropanoate;silver
CID 146467098
acetyl 2,2-diacetyl-3-oxobutanoate;zirconium
CID 87175244
CID 87608976
CID 87608976
CID 87138094
CID 87138094
acetyl acetate;hydrochloride
CID 87138027
acetyl acetate;chromium(2+)
CID 19978523
CID 160689228
CID 160689228
ethyl 2-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2,2-difluoroacetate
CID 13141611
(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl) ethaneperoxoate
CID 143284330

Frequently Asked Questions

What is the IUPAC name of acetyl 2,2-difluoro-2-(trifluoromethoxy)acetate?
The IUPAC name of acetyl 2,2-difluoro-2-(trifluoromethoxy)acetate (CID 175561755) is acetyl 2,2-difluoro-2-(trifluoromethoxy)acetate.
What is the SMILES notation for acetyl 2,2-difluoro-2-(trifluoromethoxy)acetate?
The canonical SMILES for acetyl 2,2-difluoro-2-(trifluoromethoxy)acetate is CC(=O)OC(=O)C(F)(F)OC(F)(F)F.
What is the InChIKey of acetyl 2,2-difluoro-2-(trifluoromethoxy)acetate?
The InChIKey is VDFWUNLIDXGYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F5O4/c1-2(11)13-3(12)4(6,7)14-5(8,9)10/h1H3.
What are the key properties of acetyl 2,2-difluoro-2-(trifluoromethoxy)acetate?
acetyl 2,2-difluoro-2-(trifluoromethoxy)acetate has a molecular weight of 222.06 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2,2-difluoro-2-(trifluoromethoxy)acetate is sourced from PubChem (CID 175561755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).