[1,1,1-trifluoro-3-hydroperoxy-3-methyl-2-(trifluoromethyl)butan-2-yl] hydrogen carbonate

C7H8F6O5 — CID 87982830

IUPAC[1,1,1-trifluoro-3-hydroperoxy-3-methyl-2-(trifluoromethyl)butan-2-yl] hydrogen carbonate
SMILESCC(C)(OO)C(OC(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H8F6O5/c1-4(2,18-16)5(6(8,9)10,7(11,12)13)17-3(14)15/h16H,1-2H3,(H,14,15)
InChIKeyLXZDJQRYWQUOEZ-UHFFFAOYSA-N
MW286.12 g/mol
LogP2.81
Rot. Bonds3

About [1,1,1-trifluoro-3-hydroperoxy-3-methyl-2-(trifluoromethyl)butan-2-yl] hydrogen carbonate

[1,1,1-trifluoro-3-hydroperoxy-3-methyl-2-(trifluoromethyl)butan-2-yl] hydrogen carbonate (PubChem CID 87982830) has the molecular formula C7H8F6O5 and a molecular weight of 286.12 g/mol. Its IUPAC name is [1,1,1-trifluoro-3-hydroperoxy-3-methyl-2-(trifluoromethyl)butan-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1,1,1-trifluoro-3-hydroperoxy-3-methyl-2-(trifluoromethyl)butan-2-yl] hydrogen carbonate
PubChem CID87982830
Molecular FormulaC7H8F6O5
Molecular Weight286.12 g/mol
Exact Mass286.03
IUPAC Name[1,1,1-trifluoro-3-hydroperoxy-3-methyl-2-(trifluoromethyl)butan-2-yl] hydrogen carbonate
SMILESCC(C)(OO)C(OC(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H8F6O5/c1-4(2,18-16)5(6(8,9)10,7(11,12)13)17-3(14)15/h16H,1-2H3,(H,14,15)
InChIKeyLXZDJQRYWQUOEZ-UHFFFAOYSA-N
XLogP2.81
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,1,1-trifluoro-3-hydroperoxy-3-methyl-2-(trifluoromethyl)butan-2-yl] hydrogen carbonate?
The IUPAC name of [1,1,1-trifluoro-3-hydroperoxy-3-methyl-2-(trifluoromethyl)butan-2-yl] hydrogen carbonate (CID 87982830) is [1,1,1-trifluoro-3-hydroperoxy-3-methyl-2-(trifluoromethyl)butan-2-yl] hydrogen carbonate.
What is the SMILES notation for [1,1,1-trifluoro-3-hydroperoxy-3-methyl-2-(trifluoromethyl)butan-2-yl] hydrogen carbonate?
The canonical SMILES for [1,1,1-trifluoro-3-hydroperoxy-3-methyl-2-(trifluoromethyl)butan-2-yl] hydrogen carbonate is CC(C)(OO)C(OC(=O)O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1,1,1-trifluoro-3-hydroperoxy-3-methyl-2-(trifluoromethyl)butan-2-yl] hydrogen carbonate?
The InChIKey is LXZDJQRYWQUOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F6O5/c1-4(2,18-16)5(6(8,9)10,7(11,12)13)17-3(14)15/h16H,1-2H3,(H,14,15).
What are the key properties of [1,1,1-trifluoro-3-hydroperoxy-3-methyl-2-(trifluoromethyl)butan-2-yl] hydrogen carbonate?
[1,1,1-trifluoro-3-hydroperoxy-3-methyl-2-(trifluoromethyl)butan-2-yl] hydrogen carbonate has a molecular weight of 286.12 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1-trifluoro-3-hydroperoxy-3-methyl-2-(trifluoromethyl)butan-2-yl] hydrogen carbonate is sourced from PubChem (CID 87982830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).