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

C6H6F6O3 — CID 54538262

IUPACethyl 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate
SMILESCCOC(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H6F6O3/c1-2-14-4(13)15-3(5(7,8)9)6(10,11)12/h3H,2H2,1H3
InChIKeyZBHVIDDPAXNYNX-UHFFFAOYSA-N
MW240.10 g/mol
LogP2.65
Rot. Bonds2

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

ethyl 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate (PubChem CID 54538262) has the molecular formula C6H6F6O3 and a molecular weight of 240.10 g/mol. Its IUPAC name is ethyl 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate.

Molecular Properties

Compound Nameethyl 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate
PubChem CID54538262
Molecular FormulaC6H6F6O3
Molecular Weight240.10 g/mol
Exact Mass240.02
IUPAC Nameethyl 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate
SMILESCCOC(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H6F6O3/c1-2-14-4(13)15-3(5(7,8)9)6(10,11)12/h3H,2H2,1H3
InChIKeyZBHVIDDPAXNYNX-UHFFFAOYSA-N
XLogP2.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.10
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate?
The IUPAC name of ethyl 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate (CID 54538262) is ethyl 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate.
What is the SMILES notation for ethyl 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate?
The canonical SMILES for ethyl 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate is CCOC(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate?
The InChIKey is ZBHVIDDPAXNYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F6O3/c1-2-14-4(13)15-3(5(7,8)9)6(10,11)12/h3H,2H2,1H3.
What are the key properties of ethyl 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate?
ethyl 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate has a molecular weight of 240.10 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate is sourced from PubChem (CID 54538262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).