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

C5H5F3O6 — CID 87090974

IUPAC(3-carboxyoxy-1,1,1-trifluoropropan-2-yl) hydrogen carbonate
SMILESO=C(O)OCC(OC(=O)O)C(F)(F)F
InChIInChI=1S/C5H5F3O6/c6-5(7,8)2(14-4(11)12)1-13-3(9)10/h2H,1H2,(H,9,10)(H,11,12)
InChIKeyOPKGUOMSJTZDLE-UHFFFAOYSA-N
MW218.08 g/mol
LogP1.31
Rot. Bonds3

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

(3-carboxyoxy-1,1,1-trifluoropropan-2-yl) hydrogen carbonate (PubChem CID 87090974) has the molecular formula C5H5F3O6 and a molecular weight of 218.08 g/mol. Its IUPAC name is (3-carboxyoxy-1,1,1-trifluoropropan-2-yl) hydrogen carbonate.

Molecular Properties

Compound Name(3-carboxyoxy-1,1,1-trifluoropropan-2-yl) hydrogen carbonate
PubChem CID87090974
Molecular FormulaC5H5F3O6
Molecular Weight218.08 g/mol
Exact Mass218.00
IUPAC Name(3-carboxyoxy-1,1,1-trifluoropropan-2-yl) hydrogen carbonate
SMILESO=C(O)OCC(OC(=O)O)C(F)(F)F
InChIInChI=1S/C5H5F3O6/c6-5(7,8)2(14-4(11)12)1-13-3(9)10/h2H,1H2,(H,9,10)(H,11,12)
InChIKeyOPKGUOMSJTZDLE-UHFFFAOYSA-N
XLogP1.31
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.08
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,1,1,4-tetrafluorobutan-2-yl hydrogen carbonate
CID 87246671
[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] hydrogen carbonate
CID 126505922
(1,1,1-trifluoro-3-methoxypropan-2-yl) acetate
CID 135252232
(2-amino-3,3,3-trifluoropropyl) carbamate
CID 175008737
[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]propan-2-yl] 2,2-dimethylpropanoate
CID 89221674
1-carboxyoxypropan-2-yl hydrogen carbonate;dimethyl carbonate
CID 87918365
2-fluorobutyl hydrogen carbonate
CID 87127877
1-carboxyoxypropan-2-yl hydrogen carbonate;perchloric acid
CID 87526850
[1,1,1-trifluoro-3-(2-methylpropoxy)propan-2-yl] 3-methylbutanoate
CID 89221617
(2-bromo-3,3,3-trifluoropropyl) carbamate
CID 141368202
(2-carbamoyloxy-3-hydroxypropyl) hydrogen carbonate
CID 87233218
2,4,4,4-tetrachlorobutyl hydrogen carbonate
CID 174732451

Frequently Asked Questions

What is the IUPAC name of (3-carboxyoxy-1,1,1-trifluoropropan-2-yl) hydrogen carbonate?
The IUPAC name of (3-carboxyoxy-1,1,1-trifluoropropan-2-yl) hydrogen carbonate (CID 87090974) is (3-carboxyoxy-1,1,1-trifluoropropan-2-yl) hydrogen carbonate.
What is the SMILES notation for (3-carboxyoxy-1,1,1-trifluoropropan-2-yl) hydrogen carbonate?
The canonical SMILES for (3-carboxyoxy-1,1,1-trifluoropropan-2-yl) hydrogen carbonate is O=C(O)OCC(OC(=O)O)C(F)(F)F.
What is the InChIKey of (3-carboxyoxy-1,1,1-trifluoropropan-2-yl) hydrogen carbonate?
The InChIKey is OPKGUOMSJTZDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3O6/c6-5(7,8)2(14-4(11)12)1-13-3(9)10/h2H,1H2,(H,9,10)(H,11,12).
What are the key properties of (3-carboxyoxy-1,1,1-trifluoropropan-2-yl) hydrogen carbonate?
(3-carboxyoxy-1,1,1-trifluoropropan-2-yl) hydrogen carbonate has a molecular weight of 218.08 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxyoxy-1,1,1-trifluoropropan-2-yl) hydrogen carbonate is sourced from PubChem (CID 87090974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).