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

C5H6F2O6 — CID 87185481

IUPAC(1-carboxyoxy-1,1-difluoropropan-2-yl) hydrogen carbonate
SMILESCC(OC(=O)O)C(F)(F)OC(=O)O
InChIInChI=1S/C5H6F2O6/c1-2(12-3(8)9)5(6,7)13-4(10)11/h2H,1H3,(H,8,9)(H,10,11)
InChIKeyYSEJSDWXANFFEL-UHFFFAOYSA-N
MW200.09 g/mol
LogP1.36
Rot. Bonds3

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

(1-carboxyoxy-1,1-difluoropropan-2-yl) hydrogen carbonate (PubChem CID 87185481) has the molecular formula C5H6F2O6 and a molecular weight of 200.09 g/mol. Its IUPAC name is (1-carboxyoxy-1,1-difluoropropan-2-yl) hydrogen carbonate.

Molecular Properties

Compound Name(1-carboxyoxy-1,1-difluoropropan-2-yl) hydrogen carbonate
PubChem CID87185481
Molecular FormulaC5H6F2O6
Molecular Weight200.09 g/mol
Exact Mass200.01
IUPAC Name(1-carboxyoxy-1,1-difluoropropan-2-yl) hydrogen carbonate
SMILESCC(OC(=O)O)C(F)(F)OC(=O)O
InChIInChI=1S/C5H6F2O6/c1-2(12-3(8)9)5(6,7)13-4(10)11/h2H,1H3,(H,8,9)(H,10,11)
InChIKeyYSEJSDWXANFFEL-UHFFFAOYSA-N
XLogP1.36
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.09
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,1,1-Trifluorobutan-2-yl hydrogen carbonate
CID 23111929
1,1,1-Trifluoropropan-2-yl hydrogen carbonate
CID 53705378
3,3,4,4,4-Pentafluorobutan-2-yl hydrogen carbonate
CID 53825482
(2-Carboxyoxy-1,1-difluoroethyl) hydrogen carbonate
CID 67053530
4-Methyl-1,3-dioxolan-2-one;2,2,2-trifluoroacetic acid
CID 70040467
(1-Carboxyoxy-1-fluoropropan-2-yl) hydrogen carbonate
CID 87082597
(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
1,4,4-Trifluorobutan-2-yl hydrogen carbonate
CID 87127810
1,1,1,3-Tetrafluorobutan-2-yl hydrogen carbonate
CID 87246672
1,3,3-Trifluorobutan-2-yl hydrogen carbonate
CID 87246680

Frequently Asked Questions

What is the IUPAC name of (1-carboxyoxy-1,1-difluoropropan-2-yl) hydrogen carbonate?
The IUPAC name of (1-carboxyoxy-1,1-difluoropropan-2-yl) hydrogen carbonate (CID 87185481) is (1-carboxyoxy-1,1-difluoropropan-2-yl) hydrogen carbonate.
What is the SMILES notation for (1-carboxyoxy-1,1-difluoropropan-2-yl) hydrogen carbonate?
The canonical SMILES for (1-carboxyoxy-1,1-difluoropropan-2-yl) hydrogen carbonate is CC(OC(=O)O)C(F)(F)OC(=O)O.
What is the InChIKey of (1-carboxyoxy-1,1-difluoropropan-2-yl) hydrogen carbonate?
The InChIKey is YSEJSDWXANFFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F2O6/c1-2(12-3(8)9)5(6,7)13-4(10)11/h2H,1H3,(H,8,9)(H,10,11).
What are the key properties of (1-carboxyoxy-1,1-difluoropropan-2-yl) hydrogen carbonate?
(1-carboxyoxy-1,1-difluoropropan-2-yl) hydrogen carbonate has a molecular weight of 200.09 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carboxyoxy-1,1-difluoropropan-2-yl) hydrogen carbonate is sourced from PubChem (CID 87185481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).