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

C11H16F6O4 — CID 87982170

IUPAC2-[1,1,1-trifluoro-3-hydroperoxy-3-methyl-2-(trifluoromethyl)butan-2-yl]oxyoxane
SMILESCC(C)(OO)C(OC1CCCCO1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H16F6O4/c1-8(2,21-18)9(10(12,13)14,11(15,16)17)20-7-5-3-4-6-19-7/h7,18H,3-6H2,1-2H3
InChIKeyZPSQAEZAJNRXPF-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.66
Rot. Bonds4

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

2-[1,1,1-trifluoro-3-hydroperoxy-3-methyl-2-(trifluoromethyl)butan-2-yl]oxyoxane (PubChem CID 87982170) has the molecular formula C11H16F6O4 and a molecular weight of 326.23 g/mol. Its IUPAC name is 2-[1,1,1-trifluoro-3-hydroperoxy-3-methyl-2-(trifluoromethyl)butan-2-yl]oxyoxane.

Molecular Properties

Compound Name2-[1,1,1-trifluoro-3-hydroperoxy-3-methyl-2-(trifluoromethyl)butan-2-yl]oxyoxane
PubChem CID87982170
Molecular FormulaC11H16F6O4
Molecular Weight326.23 g/mol
Exact Mass326.10
IUPAC Name2-[1,1,1-trifluoro-3-hydroperoxy-3-methyl-2-(trifluoromethyl)butan-2-yl]oxyoxane
SMILESCC(C)(OO)C(OC1CCCCO1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H16F6O4/c1-8(2,21-18)9(10(12,13)14,11(15,16)17)20-7-5-3-4-6-19-7/h7,18H,3-6H2,1-2H3
InChIKeyZPSQAEZAJNRXPF-UHFFFAOYSA-N
XLogP3.66
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.66
H-Bond Donors ≤ 51
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 2-[1,1,1-trifluoro-3-hydroperoxy-3-methyl-2-(trifluoromethyl)butan-2-yl]oxyoxane?
The IUPAC name of 2-[1,1,1-trifluoro-3-hydroperoxy-3-methyl-2-(trifluoromethyl)butan-2-yl]oxyoxane (CID 87982170) is 2-[1,1,1-trifluoro-3-hydroperoxy-3-methyl-2-(trifluoromethyl)butan-2-yl]oxyoxane.
What is the SMILES notation for 2-[1,1,1-trifluoro-3-hydroperoxy-3-methyl-2-(trifluoromethyl)butan-2-yl]oxyoxane?
The canonical SMILES for 2-[1,1,1-trifluoro-3-hydroperoxy-3-methyl-2-(trifluoromethyl)butan-2-yl]oxyoxane is CC(C)(OO)C(OC1CCCCO1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[1,1,1-trifluoro-3-hydroperoxy-3-methyl-2-(trifluoromethyl)butan-2-yl]oxyoxane?
The InChIKey is ZPSQAEZAJNRXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F6O4/c1-8(2,21-18)9(10(12,13)14,11(15,16)17)20-7-5-3-4-6-19-7/h7,18H,3-6H2,1-2H3.
What are the key properties of 2-[1,1,1-trifluoro-3-hydroperoxy-3-methyl-2-(trifluoromethyl)butan-2-yl]oxyoxane?
2-[1,1,1-trifluoro-3-hydroperoxy-3-methyl-2-(trifluoromethyl)butan-2-yl]oxyoxane has a molecular weight of 326.23 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1,1-trifluoro-3-hydroperoxy-3-methyl-2-(trifluoromethyl)butan-2-yl]oxyoxane is sourced from PubChem (CID 87982170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).