difluoromethyl 2-oxoacetate

C3H2F2O3 — CID 175833317

IUPACdifluoromethyl 2-oxoacetate
SMILESO=CC(=O)OC(F)F
InChIInChI=1S/C3H2F2O3/c4-3(5)8-2(7)1-6/h1,3H
InChIKeyKUHJJYBNENAORO-UHFFFAOYSA-N
MW124.04 g/mol
LogP-0.05
Rot. Bonds2

About difluoromethyl 2-oxoacetate

difluoromethyl 2-oxoacetate (PubChem CID 175833317) has the molecular formula C3H2F2O3 and a molecular weight of 124.04 g/mol. Its IUPAC name is difluoromethyl 2-oxoacetate.

Molecular Properties

Compound Namedifluoromethyl 2-oxoacetate
PubChem CID175833317
Molecular FormulaC3H2F2O3
Molecular Weight124.04 g/mol
Exact Mass124.00
IUPAC Namedifluoromethyl 2-oxoacetate
SMILESO=CC(=O)OC(F)F
InChIInChI=1S/C3H2F2O3/c4-3(5)8-2(7)1-6/h1,3H
InChIKeyKUHJJYBNENAORO-UHFFFAOYSA-N
XLogP-0.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.04
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxoacetate
CID 146341400
1-hydroxyethyl 2-oxoacetate
CID 118499167
penta-1,4-dien-3-yl 2-oxoacetate
CID 54056796
1-oxopropan-2-yl 2-oxoacetate
CID 129299934
(2Z)-3-(difluoromethoxy)-2-ethenylpenta-2,4-dienal
CID 177184192
difluoromethyl 3-phenylprop-2-enoate
CID 175215356
difluoroboranyl 2-oxoacetate
CID 170546863
bis(1,2,2-trifluoroethyl) but-2-enedioate
CID 173346620
bis(1-fluoroprop-2-enyl) oxalate
CID 174444690
[(1R)-1-phenylethyl] 2-oxoacetate
CID 54399353
dioxaldehydoyloxystibanyl 2-oxoacetate
CID 71359975
methanol;methyl 2-oxoacetate
CID 87864048

Frequently Asked Questions

What is the IUPAC name of difluoromethyl 2-oxoacetate?
The IUPAC name of difluoromethyl 2-oxoacetate (CID 175833317) is difluoromethyl 2-oxoacetate.
What is the SMILES notation for difluoromethyl 2-oxoacetate?
The canonical SMILES for difluoromethyl 2-oxoacetate is O=CC(=O)OC(F)F.
What is the InChIKey of difluoromethyl 2-oxoacetate?
The InChIKey is KUHJJYBNENAORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2F2O3/c4-3(5)8-2(7)1-6/h1,3H.
What are the key properties of difluoromethyl 2-oxoacetate?
difluoromethyl 2-oxoacetate has a molecular weight of 124.04 g/mol, XLogP of -0.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethyl 2-oxoacetate is sourced from PubChem (CID 175833317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).