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

C6H8F2O6 — CID 135144270

IUPAC(3-carboxyoxy-1,1-difluorobutan-2-yl) hydrogen carbonate
SMILESCC(OC(=O)O)C(OC(=O)O)C(F)F
InChIInChI=1S/C6H8F2O6/c1-2(13-5(9)10)3(4(7)8)14-6(11)12/h2-4H,1H3,(H,9,10)(H,11,12)
InChIKeyVWOWUABQNVVJAF-UHFFFAOYSA-N
MW214.12 g/mol
LogP1.40
Rot. Bonds4

About (3-carboxyoxy-1,1-difluorobutan-2-yl) hydrogen carbonate

(3-carboxyoxy-1,1-difluorobutan-2-yl) hydrogen carbonate (PubChem CID 135144270) has the molecular formula C6H8F2O6 and a molecular weight of 214.12 g/mol. Its IUPAC name is (3-carboxyoxy-1,1-difluorobutan-2-yl) hydrogen carbonate.

Molecular Properties

Compound Name(3-carboxyoxy-1,1-difluorobutan-2-yl) hydrogen carbonate
PubChem CID135144270
Molecular FormulaC6H8F2O6
Molecular Weight214.12 g/mol
Exact Mass214.03
IUPAC Name(3-carboxyoxy-1,1-difluorobutan-2-yl) hydrogen carbonate
SMILESCC(OC(=O)O)C(OC(=O)O)C(F)F
InChIInChI=1S/C6H8F2O6/c1-2(13-5(9)10)3(4(7)8)14-6(11)12/h2-4H,1H3,(H,9,10)(H,11,12)
InChIKeyVWOWUABQNVVJAF-UHFFFAOYSA-N
XLogP1.40
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 ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-Carboxyoxypropan-2-yl hydrogen carbonate
CID 18183689
1,1,1-Trifluorobutan-2-yl hydrogen carbonate
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1,1,1-Trifluoropropan-2-yl hydrogen carbonate
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(1-Carboxyoxy-1-fluoropropan-2-yl) hydrogen carbonate
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(1-Carboxyoxy-1,1,2-trifluoropropan-2-yl) hydrogen carbonate
CID 87086803
(3-Carboxyoxy-1,1,1-trifluoropropan-2-yl) hydrogen carbonate
CID 87090974
1,1-Difluorobutan-2-yl hydrogen carbonate
CID 87091372
1,1,1-Trifluoropentan-2-yl hydrogen carbonate
CID 87131830
5,5-Difluoropentan-2-yl hydrogen carbonate
CID 87132090
1,1-Difluoropentan-3-yl hydrogen carbonate
CID 87132294
1,1,1-Trifluoropentan-3-yl hydrogen carbonate
CID 87132429
(1-Carboxyoxy-1,1-difluoropropan-2-yl) hydrogen carbonate
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Frequently Asked Questions

What is the IUPAC name of (3-carboxyoxy-1,1-difluorobutan-2-yl) hydrogen carbonate?
The IUPAC name of (3-carboxyoxy-1,1-difluorobutan-2-yl) hydrogen carbonate (CID 135144270) is (3-carboxyoxy-1,1-difluorobutan-2-yl) hydrogen carbonate.
What is the SMILES notation for (3-carboxyoxy-1,1-difluorobutan-2-yl) hydrogen carbonate?
The canonical SMILES for (3-carboxyoxy-1,1-difluorobutan-2-yl) hydrogen carbonate is CC(OC(=O)O)C(OC(=O)O)C(F)F.
What is the InChIKey of (3-carboxyoxy-1,1-difluorobutan-2-yl) hydrogen carbonate?
The InChIKey is VWOWUABQNVVJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2O6/c1-2(13-5(9)10)3(4(7)8)14-6(11)12/h2-4H,1H3,(H,9,10)(H,11,12).
What are the key properties of (3-carboxyoxy-1,1-difluorobutan-2-yl) hydrogen carbonate?
(3-carboxyoxy-1,1-difluorobutan-2-yl) hydrogen carbonate has a molecular weight of 214.12 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxyoxy-1,1-difluorobutan-2-yl) hydrogen carbonate is sourced from PubChem (CID 135144270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).