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

C9H12F6O4 — CID 58895533

IUPACtert-butyl (1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl) carbonate
SMILESCOC(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H12F6O4/c1-6(2,3)18-5(16)19-7(17-4,8(10,11)12)9(13,14)15/h1-4H3
InChIKeyGUBRVJWSVLFNLE-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.41
Rot. Bonds2

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

tert-butyl (1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl) carbonate (PubChem CID 58895533) has the molecular formula C9H12F6O4 and a molecular weight of 298.18 g/mol. Its IUPAC name is tert-butyl (1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl) carbonate.

Molecular Properties

Compound Nametert-butyl (1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl) carbonate
PubChem CID58895533
Molecular FormulaC9H12F6O4
Molecular Weight298.18 g/mol
Exact Mass298.06
IUPAC Nametert-butyl (1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl) carbonate
SMILESCOC(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H12F6O4/c1-6(2,3)18-5(16)19-7(17-4,8(10,11)12)9(13,14)15/h1-4H3
InChIKeyGUBRVJWSVLFNLE-UHFFFAOYSA-N
XLogP3.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl [1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] carbonate
CID 20823621
Tert-butyl (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate
CID 23520708
Tert-butyl (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) carbonate
CID 23520711
Tert-butyl 1,1,1-trifluoropropan-2-yl carbonate
CID 23520712
[2-[[1,1-Difluoro-2-methyl-1-(oxomethoxy)propan-2-yl]oxymethoxy]-1,1,3,3,3-pentafluoropropoxy]methanone;hexakis(rutherfordium)
CID 57548610
Tris(rutherfordium);1,1,1-trifluoro-2-methyl-2-(1,1,1-trifluoropropan-2-yloxymethoxy)propane
CID 58017908
[1,1,3,3,3-Pentafluoro-2-[[1,1,1,3,3-pentafluoro-2-methyl-3-(oxomethoxy)propan-2-yl]oxymethoxy]propoxy]methanone;pentakis(rutherfordium)
CID 58017945
Tert-butyl [2,2,3,3-tetrafluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]butyl] carbonate
CID 58361973
Tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluorobutan-2-yloxy)propan-2-yl] carbonate
CID 58820905
Tert-butyl 1,1,3,3,3-pentafluoroprop-1-en-2-yl carbonate
CID 58841637
[2-(Difluoromethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] methyl carbonate
CID 59927320
Bis[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] carbonate
CID 87493443

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl) carbonate?
The IUPAC name of tert-butyl (1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl) carbonate (CID 58895533) is tert-butyl (1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl) carbonate.
What is the SMILES notation for tert-butyl (1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl) carbonate?
The canonical SMILES for tert-butyl (1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl) carbonate is COC(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of tert-butyl (1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl) carbonate?
The InChIKey is GUBRVJWSVLFNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F6O4/c1-6(2,3)18-5(16)19-7(17-4,8(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-methoxypropan-2-yl) carbonate?
tert-butyl (1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl) carbonate has a molecular weight of 298.18 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl) carbonate is sourced from PubChem (CID 58895533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).