(1-carboxyoxy-4,4-difluorobutan-2-yl) hydrogen carbonate

C6H8F2O6 — CID 87326721

IUPAC(1-carboxyoxy-4,4-difluorobutan-2-yl) hydrogen carbonate
SMILESO=C(O)OCC(CC(F)F)OC(=O)O
InChIInChI=1S/C6H8F2O6/c7-4(8)1-3(14-6(11)12)2-13-5(9)10/h3-4H,1-2H2,(H,9,10)(H,11,12)
InChIKeyJKMZVXNLAREHIS-UHFFFAOYSA-N
MW214.12 g/mol
LogP1.40
Rot. Bonds5

About (1-carboxyoxy-4,4-difluorobutan-2-yl) hydrogen carbonate

(1-carboxyoxy-4,4-difluorobutan-2-yl) hydrogen carbonate (PubChem CID 87326721) has the molecular formula C6H8F2O6 and a molecular weight of 214.12 g/mol. Its IUPAC name is (1-carboxyoxy-4,4-difluorobutan-2-yl) hydrogen carbonate.

Molecular Properties

Compound Name(1-carboxyoxy-4,4-difluorobutan-2-yl) hydrogen carbonate
PubChem CID87326721
Molecular FormulaC6H8F2O6
Molecular Weight214.12 g/mol
Exact Mass214.03
IUPAC Name(1-carboxyoxy-4,4-difluorobutan-2-yl) hydrogen carbonate
SMILESO=C(O)OCC(CC(F)F)OC(=O)O
InChIInChI=1S/C6H8F2O6/c7-4(8)1-3(14-6(11)12)2-13-5(9)10/h3-4H,1-2H2,(H,9,10)(H,11,12)
InChIKeyJKMZVXNLAREHIS-UHFFFAOYSA-N
XLogP1.40
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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

(3-Carboxyoxy-1,1,1-trifluoropropan-2-yl) hydrogen carbonate
CID 87090974
1,1,1-Trifluoropentan-2-yl hydrogen carbonate
CID 87131830
5,5-Difluoropentan-2-yl hydrogen carbonate
CID 87132090
(1-Carboxyoxy-1,1-difluoropropan-2-yl) hydrogen carbonate
CID 87185481
(1-Carboxyoxy-3-fluoropropan-2-yl) hydrogen carbonate
CID 87246681
(1-Carboxyoxy-4-fluorobutan-2-yl) hydrogen carbonate
CID 87326148
1,1,5,5-Tetrafluoropentan-2-yl hydrogen carbonate
CID 87430467
(3-Carboxyoxy-1,1,1-trifluorobutan-2-yl) hydrogen carbonate
CID 87653023
2-Carboxyoxyethyl hydrogen carbonate;(1-carboxyoxy-1,1,2-trifluoropropan-2-yl) hydrogen carbonate
CID 87992144
(1-Carboxyoxy-1,2,3-trifluoropropan-2-yl) hydrogen carbonate
CID 88593137
(1-Carboxyoxy-1,1-difluorobutan-2-yl) hydrogen carbonate
CID 118937052
[1-Carboxyoxy-3-fluoro-2-(fluoromethyl)propan-2-yl] hydrogen carbonate
CID 118937056

Frequently Asked Questions

What is the IUPAC name of (1-carboxyoxy-4,4-difluorobutan-2-yl) hydrogen carbonate?
The IUPAC name of (1-carboxyoxy-4,4-difluorobutan-2-yl) hydrogen carbonate (CID 87326721) is (1-carboxyoxy-4,4-difluorobutan-2-yl) hydrogen carbonate.
What is the SMILES notation for (1-carboxyoxy-4,4-difluorobutan-2-yl) hydrogen carbonate?
The canonical SMILES for (1-carboxyoxy-4,4-difluorobutan-2-yl) hydrogen carbonate is O=C(O)OCC(CC(F)F)OC(=O)O.
What is the InChIKey of (1-carboxyoxy-4,4-difluorobutan-2-yl) hydrogen carbonate?
The InChIKey is JKMZVXNLAREHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2O6/c7-4(8)1-3(14-6(11)12)2-13-5(9)10/h3-4H,1-2H2,(H,9,10)(H,11,12).
What are the key properties of (1-carboxyoxy-4,4-difluorobutan-2-yl) hydrogen carbonate?
(1-carboxyoxy-4,4-difluorobutan-2-yl) hydrogen carbonate has a molecular weight of 214.12 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carboxyoxy-4,4-difluorobutan-2-yl) hydrogen carbonate is sourced from PubChem (CID 87326721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).