bis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) carbonate

C9H6F12O3 — CID 87495023

IUPACbis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) carbonate
SMILESCC(OC(=O)OC(C)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H6F12O3/c1-4(6(10,11)12,7(13,14)15)23-3(22)24-5(2,8(16,17)18)9(19,20)21/h1-2H3
InChIKeyBSPHZJLIBNHKGK-UHFFFAOYSA-N
MW390.12 g/mol
LogP4.91
Rot. Bonds2

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

bis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) carbonate (PubChem CID 87495023) has the molecular formula C9H6F12O3 and a molecular weight of 390.12 g/mol. Its IUPAC name is bis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) carbonate.

Molecular Properties

Compound Namebis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) carbonate
PubChem CID87495023
Molecular FormulaC9H6F12O3
Molecular Weight390.12 g/mol
Exact Mass390.01
IUPAC Namebis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) carbonate
SMILESCC(OC(=O)OC(C)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H6F12O3/c1-4(6(10,11)12,7(13,14)15)23-3(22)24-5(2,8(16,17)18)9(19,20)21/h1-2H3
InChIKeyBSPHZJLIBNHKGK-UHFFFAOYSA-N
XLogP4.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.12
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of bis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) carbonate?
The IUPAC name of bis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) carbonate (CID 87495023) is bis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) carbonate.
What is the SMILES notation for bis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) carbonate?
The canonical SMILES for bis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) carbonate is CC(OC(=O)OC(C)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) carbonate?
The InChIKey is BSPHZJLIBNHKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F12O3/c1-4(6(10,11)12,7(13,14)15)23-3(22)24-5(2,8(16,17)18)9(19,20)21/h1-2H3.
What are the key properties of bis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) carbonate?
bis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) carbonate has a molecular weight of 390.12 g/mol, XLogP of 4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) carbonate is sourced from PubChem (CID 87495023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).