tert-butyl (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) carbonate

C9H12F6O3 — CID 23520711

IUPACtert-butyl (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) carbonate
SMILESCC(C)(C)OC(=O)OC(C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H12F6O3/c1-6(2,3)17-5(16)18-7(4,8(10,11)12)9(13,14)15/h1-4H3
InChIKeyLZTJSUWEHOZOJT-UHFFFAOYSA-N
MW282.18 g/mol
LogP3.82
Rot. Bonds1

About tert-butyl (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) carbonate

tert-butyl (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) carbonate (PubChem CID 23520711) has the molecular formula C9H12F6O3 and a molecular weight of 282.18 g/mol. Its IUPAC name is tert-butyl (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) carbonate.

Molecular Properties

Compound Nametert-butyl (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) carbonate
PubChem CID23520711
Molecular FormulaC9H12F6O3
Molecular Weight282.18 g/mol
Exact Mass282.07
IUPAC Nametert-butyl (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) carbonate
SMILESCC(C)(C)OC(=O)OC(C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H12F6O3/c1-6(2,3)17-5(16)18-7(4,8(10,11)12)9(13,14)15/h1-4H3
InChIKeyLZTJSUWEHOZOJT-UHFFFAOYSA-N
XLogP3.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) carbonate?
The IUPAC name of tert-butyl (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) carbonate (CID 23520711) is tert-butyl (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) carbonate.
What is the SMILES notation for tert-butyl (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) carbonate?
The canonical SMILES for tert-butyl (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) carbonate is CC(C)(C)OC(=O)OC(C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of tert-butyl (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) carbonate?
The InChIKey is LZTJSUWEHOZOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F6O3/c1-6(2,3)17-5(16)18-7(4,8(10,11)12)9(13,14)15/h1-4H3.
What are the key properties of tert-butyl (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) carbonate?
tert-butyl (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) carbonate has a molecular weight of 282.18 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) carbonate is sourced from PubChem (CID 23520711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).