3-(1,1,1,3,3,3-hexafluoropropan-2-yl)dioxirane

C4H2F6O2 — CID 87572629

IUPAC3-(1,1,1,3,3,3-hexafluoropropan-2-yl)dioxirane
SMILESFC(F)(F)C(C1OO1)C(F)(F)F
InChIInChI=1S/C4H2F6O2/c5-3(6,7)1(2-11-12-2)4(8,9)10/h1-2H
InChIKeyTUKZBKASSJOKDP-UHFFFAOYSA-N
MW196.05 g/mol
LogP2.02
Rot. Bonds1

About 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)dioxirane

3-(1,1,1,3,3,3-hexafluoropropan-2-yl)dioxirane (PubChem CID 87572629) has the molecular formula C4H2F6O2 and a molecular weight of 196.05 g/mol. Its IUPAC name is 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)dioxirane.

Molecular Properties

Compound Name3-(1,1,1,3,3,3-hexafluoropropan-2-yl)dioxirane
PubChem CID87572629
Molecular FormulaC4H2F6O2
Molecular Weight196.05 g/mol
Exact Mass196.00
IUPAC Name3-(1,1,1,3,3,3-hexafluoropropan-2-yl)dioxirane
SMILESFC(F)(F)C(C1OO1)C(F)(F)F
InChIInChI=1S/C4H2F6O2/c5-3(6,7)1(2-11-12-2)4(8,9)10/h1-2H
InChIKeyTUKZBKASSJOKDP-UHFFFAOYSA-N
XLogP2.02
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.05
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)dioxirane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)dioxirane?
The IUPAC name of 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)dioxirane (CID 87572629) is 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)dioxirane.
What is the SMILES notation for 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)dioxirane?
The canonical SMILES for 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)dioxirane is FC(F)(F)C(C1OO1)C(F)(F)F.
What is the InChIKey of 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)dioxirane?
The InChIKey is TUKZBKASSJOKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2F6O2/c5-3(6,7)1(2-11-12-2)4(8,9)10/h1-2H.
What are the key properties of 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)dioxirane?
3-(1,1,1,3,3,3-hexafluoropropan-2-yl)dioxirane has a molecular weight of 196.05 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)dioxirane is sourced from PubChem (CID 87572629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).