(1-carboxyoxy-1,1-difluorobutan-2-yl) hydrogen carbonate

C6H8F2O6 — CID 118937052

IUPAC(1-carboxyoxy-1,1-difluorobutan-2-yl) hydrogen carbonate
SMILESCCC(OC(=O)O)C(F)(F)OC(=O)O
InChIInChI=1S/C6H8F2O6/c1-2-3(13-4(9)10)6(7,8)14-5(11)12/h3H,2H2,1H3,(H,9,10)(H,11,12)
InChIKeyPLRCZQVLLDXRKQ-UHFFFAOYSA-N
MW214.12 g/mol
LogP1.75
Rot. Bonds4

About (1-carboxyoxy-1,1-difluorobutan-2-yl) hydrogen carbonate

(1-carboxyoxy-1,1-difluorobutan-2-yl) hydrogen carbonate (PubChem CID 118937052) has the molecular formula C6H8F2O6 and a molecular weight of 214.12 g/mol. Its IUPAC name is (1-carboxyoxy-1,1-difluorobutan-2-yl) hydrogen carbonate.

Molecular Properties

Compound Name(1-carboxyoxy-1,1-difluorobutan-2-yl) hydrogen carbonate
PubChem CID118937052
Molecular FormulaC6H8F2O6
Molecular Weight214.12 g/mol
Exact Mass214.03
IUPAC Name(1-carboxyoxy-1,1-difluorobutan-2-yl) hydrogen carbonate
SMILESCCC(OC(=O)O)C(F)(F)OC(=O)O
InChIInChI=1S/C6H8F2O6/c1-2-3(13-4(9)10)6(7,8)14-5(11)12/h3H,2H2,1H3,(H,9,10)(H,11,12)
InChIKeyPLRCZQVLLDXRKQ-UHFFFAOYSA-N
XLogP1.75
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.12
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-carboxyoxy-1,1-difluorobutan-2-yl) hydrogen carbonate?
The IUPAC name of (1-carboxyoxy-1,1-difluorobutan-2-yl) hydrogen carbonate (CID 118937052) is (1-carboxyoxy-1,1-difluorobutan-2-yl) hydrogen carbonate.
What is the SMILES notation for (1-carboxyoxy-1,1-difluorobutan-2-yl) hydrogen carbonate?
The canonical SMILES for (1-carboxyoxy-1,1-difluorobutan-2-yl) hydrogen carbonate is CCC(OC(=O)O)C(F)(F)OC(=O)O.
What is the InChIKey of (1-carboxyoxy-1,1-difluorobutan-2-yl) hydrogen carbonate?
The InChIKey is PLRCZQVLLDXRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2O6/c1-2-3(13-4(9)10)6(7,8)14-5(11)12/h3H,2H2,1H3,(H,9,10)(H,11,12).
What are the key properties of (1-carboxyoxy-1,1-difluorobutan-2-yl) hydrogen carbonate?
(1-carboxyoxy-1,1-difluorobutan-2-yl) hydrogen carbonate has a molecular weight of 214.12 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carboxyoxy-1,1-difluorobutan-2-yl) hydrogen carbonate is sourced from PubChem (CID 118937052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).