bis(4,4,4-trifluoro-2-methylbutyl) carbonate

C11H16F6O3 — CID 138685039

IUPACbis(4,4,4-trifluoro-2-methylbutyl) carbonate
SMILESCC(COC(=O)OCC(C)CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C11H16F6O3/c1-7(3-10(12,13)14)5-19-9(18)20-6-8(2)4-11(15,16)17/h7-8H,3-6H2,1-2H3
InChIKeyDBQYAJIQHVXFFX-UHFFFAOYSA-N
MW310.23 g/mol
LogP4.32
Rot. Bonds6

About bis(4,4,4-trifluoro-2-methylbutyl) carbonate

bis(4,4,4-trifluoro-2-methylbutyl) carbonate (PubChem CID 138685039) has the molecular formula C11H16F6O3 and a molecular weight of 310.23 g/mol. Its IUPAC name is bis(4,4,4-trifluoro-2-methylbutyl) carbonate.

Molecular Properties

Compound Namebis(4,4,4-trifluoro-2-methylbutyl) carbonate
PubChem CID138685039
Molecular FormulaC11H16F6O3
Molecular Weight310.23 g/mol
Exact Mass310.10
IUPAC Namebis(4,4,4-trifluoro-2-methylbutyl) carbonate
SMILESCC(COC(=O)OCC(C)CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C11H16F6O3/c1-7(3-10(12,13)14)5-19-9(18)20-6-8(2)4-11(15,16)17/h7-8H,3-6H2,1-2H3
InChIKeyDBQYAJIQHVXFFX-UHFFFAOYSA-N
XLogP4.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of bis(4,4,4-trifluoro-2-methylbutyl) carbonate?
The IUPAC name of bis(4,4,4-trifluoro-2-methylbutyl) carbonate (CID 138685039) is bis(4,4,4-trifluoro-2-methylbutyl) carbonate.
What is the SMILES notation for bis(4,4,4-trifluoro-2-methylbutyl) carbonate?
The canonical SMILES for bis(4,4,4-trifluoro-2-methylbutyl) carbonate is CC(COC(=O)OCC(C)CC(F)(F)F)CC(F)(F)F.
What is the InChIKey of bis(4,4,4-trifluoro-2-methylbutyl) carbonate?
The InChIKey is DBQYAJIQHVXFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F6O3/c1-7(3-10(12,13)14)5-19-9(18)20-6-8(2)4-11(15,16)17/h7-8H,3-6H2,1-2H3.
What are the key properties of bis(4,4,4-trifluoro-2-methylbutyl) carbonate?
bis(4,4,4-trifluoro-2-methylbutyl) carbonate has a molecular weight of 310.23 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4,4,4-trifluoro-2-methylbutyl) carbonate is sourced from PubChem (CID 138685039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).