bis[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] carbonate

C11H10F12O3 — CID 87493443

IUPACbis[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] carbonate
SMILESCCC(OC(=O)OC(CC)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H10F12O3/c1-3-6(8(12,13)14,9(15,16)17)25-5(24)26-7(4-2,10(18,19)20)11(21,22)23/h3-4H2,1-2H3
InChIKeyCGRVOGBHQWHILD-UHFFFAOYSA-N
MW418.17 g/mol
LogP5.69
Rot. Bonds4

About bis[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] carbonate

bis[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] carbonate (PubChem CID 87493443) has the molecular formula C11H10F12O3 and a molecular weight of 418.17 g/mol. Its IUPAC name is bis[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] carbonate.

Molecular Properties

Compound Namebis[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] carbonate
PubChem CID87493443
Molecular FormulaC11H10F12O3
Molecular Weight418.17 g/mol
Exact Mass418.04
IUPAC Namebis[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] carbonate
SMILESCCC(OC(=O)OC(CC)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H10F12O3/c1-3-6(8(12,13)14,9(15,16)17)25-5(24)26-7(4-2,10(18,19)20)11(21,22)23/h3-4H2,1-2H3
InChIKeyCGRVOGBHQWHILD-UHFFFAOYSA-N
XLogP5.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.17
LogP ≤ 55.69
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-trifluoro-2-(trifluoromethyl)butan-2-yl] carbonate?
The IUPAC name of bis[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] carbonate (CID 87493443) is bis[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] carbonate.
What is the SMILES notation for bis[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] carbonate?
The canonical SMILES for bis[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] carbonate is CCC(OC(=O)OC(CC)(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-trifluoro-2-(trifluoromethyl)butan-2-yl] carbonate?
The InChIKey is CGRVOGBHQWHILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F12O3/c1-3-6(8(12,13)14,9(15,16)17)25-5(24)26-7(4-2,10(18,19)20)11(21,22)23/h3-4H2,1-2H3.
What are the key properties of bis[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] carbonate?
bis[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] carbonate has a molecular weight of 418.17 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] carbonate is sourced from PubChem (CID 87493443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).