1-butan-2-ylperoxy-1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propane

C8H9F9O2 — CID 151831484

IUPAC1-butan-2-ylperoxy-1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propane
SMILESCCC(C)OOC(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H9F9O2/c1-3-4(2)18-19-8(16,17)5(9,6(10,11)12)7(13,14)15/h4H,3H2,1-2H3
InChIKeySETHDUZHUNNOMV-UHFFFAOYSA-N
MW308.14 g/mol
LogP4.16
Rot. Bonds5

About 1-butan-2-ylperoxy-1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propane

1-butan-2-ylperoxy-1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propane (PubChem CID 151831484) has the molecular formula C8H9F9O2 and a molecular weight of 308.14 g/mol. Its IUPAC name is 1-butan-2-ylperoxy-1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propane.

Molecular Properties

Compound Name1-butan-2-ylperoxy-1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propane
PubChem CID151831484
Molecular FormulaC8H9F9O2
Molecular Weight308.14 g/mol
Exact Mass308.05
IUPAC Name1-butan-2-ylperoxy-1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propane
SMILESCCC(C)OOC(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H9F9O2/c1-3-4(2)18-19-8(16,17)5(9,6(10,11)12)7(13,14)15/h4H,3H2,1-2H3
InChIKeySETHDUZHUNNOMV-UHFFFAOYSA-N
XLogP4.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.14
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,3-bis(butan-2-ylperoxy)butanoate
CID 54439808
butan-2-yloxymercury
CID 144602861
2-[difluoro(propoxy)methyl]-1,1,1,2,3,3,3-heptafluoropropane
CID 22450708
1,1,1,2,3,3-hexafluoro-4-[3,3,4,5,5,5-hexafluoro-4-(trifluoromethyl)pentan-2-yl]oxy-2-(trifluoromethyl)pentane
CID 141059311
2-[difluoro(methoxy)methyl]-1,1,1,2,3,3,3-heptafluoropropane
CID 4156734
2-(2-methylpropylperoxy)butane
CID 57278946
2-[1-butan-2-yloxy-1-[1,1-di(butan-2-yloxy)ethoxy]ethoxy]butane
CID 87588712
1,1,1,2,2,3,3-heptafluoro-3-[1-[1-(1,1,2,2,3,3,3-heptafluoropropoxy)propylperoxy]propoxy]propane
CID 88898107
1-fluoro-1-(1,1,2,2,2-pentafluoroethoxy)propane
CID 174963973
butan-2-yl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
CID 10134714
[(2R)-butan-2-yl] (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
CID 162813297
[(2R)-butan-2-yl] (2R)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
CID 162813300

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylperoxy-1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propane?
The IUPAC name of 1-butan-2-ylperoxy-1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propane (CID 151831484) is 1-butan-2-ylperoxy-1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propane.
What is the SMILES notation for 1-butan-2-ylperoxy-1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propane?
The canonical SMILES for 1-butan-2-ylperoxy-1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propane is CCC(C)OOC(F)(F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-butan-2-ylperoxy-1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propane?
The InChIKey is SETHDUZHUNNOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F9O2/c1-3-4(2)18-19-8(16,17)5(9,6(10,11)12)7(13,14)15/h4H,3H2,1-2H3.
What are the key properties of 1-butan-2-ylperoxy-1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propane?
1-butan-2-ylperoxy-1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propane has a molecular weight of 308.14 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylperoxy-1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propane is sourced from PubChem (CID 151831484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).