1,1,1,3,3,3-hexafluoropropan-2-yl hydrogen carbonate

C4H2F6O3 — CID 54414330

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl hydrogen carbonate
SMILESO=C(O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H2F6O3/c5-3(6,7)1(4(8,9)10)13-2(11)12/h1H,(H,11,12)
InChIKeyVWIHWVBGVWJAPL-UHFFFAOYSA-N
MW212.05 g/mol
LogP2.17
Rot. Bonds1

About 1,1,1,3,3,3-hexafluoropropan-2-yl hydrogen carbonate

1,1,1,3,3,3-hexafluoropropan-2-yl hydrogen carbonate (PubChem CID 54414330) has the molecular formula C4H2F6O3 and a molecular weight of 212.05 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl hydrogen carbonate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl hydrogen carbonate
PubChem CID54414330
Molecular FormulaC4H2F6O3
Molecular Weight212.05 g/mol
Exact Mass211.99
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl hydrogen carbonate
SMILESO=C(O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H2F6O3/c5-3(6,7)1(4(8,9)10)13-2(11)12/h1H,(H,11,12)
InChIKeyVWIHWVBGVWJAPL-UHFFFAOYSA-N
XLogP2.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.05
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl hydrogen carbonate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl hydrogen carbonate (CID 54414330) is 1,1,1,3,3,3-hexafluoropropan-2-yl hydrogen carbonate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl hydrogen carbonate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl hydrogen carbonate is O=C(O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl hydrogen carbonate?
The InChIKey is VWIHWVBGVWJAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2F6O3/c5-3(6,7)1(4(8,9)10)13-2(11)12/h1H,(H,11,12).
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl hydrogen carbonate?
1,1,1,3,3,3-hexafluoropropan-2-yl hydrogen carbonate has a molecular weight of 212.05 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl hydrogen carbonate is sourced from PubChem (CID 54414330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).