(2-carboxyoxy-1,1-difluoroethyl) hydrogen carbonate

C4H4F2O6 — CID 67053530

IUPAC(2-carboxyoxy-1,1-difluoroethyl) hydrogen carbonate
SMILESO=C(O)OCC(F)(F)OC(=O)O
InChIInChI=1S/C4H4F2O6/c5-4(6,12-3(9)10)1-11-2(7)8/h1H2,(H,7,8)(H,9,10)
InChIKeyBJJOQZVQPOIHJL-UHFFFAOYSA-N
MW186.07 g/mol
LogP0.97
Rot. Bonds3

About (2-carboxyoxy-1,1-difluoroethyl) hydrogen carbonate

(2-carboxyoxy-1,1-difluoroethyl) hydrogen carbonate (PubChem CID 67053530) has the molecular formula C4H4F2O6 and a molecular weight of 186.07 g/mol. Its IUPAC name is (2-carboxyoxy-1,1-difluoroethyl) hydrogen carbonate.

Molecular Properties

Compound Name(2-carboxyoxy-1,1-difluoroethyl) hydrogen carbonate
PubChem CID67053530
Molecular FormulaC4H4F2O6
Molecular Weight186.07 g/mol
Exact Mass186.00
IUPAC Name(2-carboxyoxy-1,1-difluoroethyl) hydrogen carbonate
SMILESO=C(O)OCC(F)(F)OC(=O)O
InChIInChI=1S/C4H4F2O6/c5-4(6,12-3(9)10)1-11-2(7)8/h1H2,(H,7,8)(H,9,10)
InChIKeyBJJOQZVQPOIHJL-UHFFFAOYSA-N
XLogP0.97
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.07
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-carboxyoxy-1,1-difluoroethyl) hydrogen carbonate?
The IUPAC name of (2-carboxyoxy-1,1-difluoroethyl) hydrogen carbonate (CID 67053530) is (2-carboxyoxy-1,1-difluoroethyl) hydrogen carbonate.
What is the SMILES notation for (2-carboxyoxy-1,1-difluoroethyl) hydrogen carbonate?
The canonical SMILES for (2-carboxyoxy-1,1-difluoroethyl) hydrogen carbonate is O=C(O)OCC(F)(F)OC(=O)O.
What is the InChIKey of (2-carboxyoxy-1,1-difluoroethyl) hydrogen carbonate?
The InChIKey is BJJOQZVQPOIHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F2O6/c5-4(6,12-3(9)10)1-11-2(7)8/h1H2,(H,7,8)(H,9,10).
What are the key properties of (2-carboxyoxy-1,1-difluoroethyl) hydrogen carbonate?
(2-carboxyoxy-1,1-difluoroethyl) hydrogen carbonate has a molecular weight of 186.07 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carboxyoxy-1,1-difluoroethyl) hydrogen carbonate is sourced from PubChem (CID 67053530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).