1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxoacetate

C5H2F6O3 — CID 146341400

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxoacetate
SMILESO=CC(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H2F6O3/c6-4(7,8)3(5(9,10)11)14-2(13)1-12/h1,3H
InChIKeyGBBHWACIRCFPLD-UHFFFAOYSA-N
MW224.06 g/mol
LogP1.22
Rot. Bonds2

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxoacetate

1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxoacetate (PubChem CID 146341400) has the molecular formula C5H2F6O3 and a molecular weight of 224.06 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxoacetate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxoacetate
PubChem CID146341400
Molecular FormulaC5H2F6O3
Molecular Weight224.06 g/mol
Exact Mass223.99
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxoacetate
SMILESO=CC(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H2F6O3/c6-4(7,8)3(5(9,10)11)14-2(13)1-12/h1,3H
InChIKeyGBBHWACIRCFPLD-UHFFFAOYSA-N
XLogP1.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.06
LogP ≤ 51.22
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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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxoacetate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxoacetate (CID 146341400) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxoacetate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxoacetate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxoacetate is O=CC(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxoacetate?
The InChIKey is GBBHWACIRCFPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F6O3/c6-4(7,8)3(5(9,10)11)14-2(13)1-12/h1,3H.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxoacetate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxoacetate has a molecular weight of 224.06 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxoacetate is sourced from PubChem (CID 146341400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).