(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl) ethaneperoxoate

C5H4F6O4 — CID 143284330

IUPAC(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl) ethaneperoxoate
SMILESCC(=O)OOC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H4F6O4/c1-2(12)14-15-3(13,4(6,7)8)5(9,10)11/h13H,1H3
InChIKeyYMZPGPCBAXCYIK-UHFFFAOYSA-N
MW242.07 g/mol
LogP1.29
Rot. Bonds2

About (1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl) ethaneperoxoate

(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl) ethaneperoxoate (PubChem CID 143284330) has the molecular formula C5H4F6O4 and a molecular weight of 242.07 g/mol. Its IUPAC name is (1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl) ethaneperoxoate.

Molecular Properties

Compound Name(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl) ethaneperoxoate
PubChem CID143284330
Molecular FormulaC5H4F6O4
Molecular Weight242.07 g/mol
Exact Mass242.00
IUPAC Name(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl) ethaneperoxoate
SMILESCC(=O)OOC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H4F6O4/c1-2(12)14-15-3(13,4(6,7)8)5(9,10)11/h13H,1H3
InChIKeyYMZPGPCBAXCYIK-UHFFFAOYSA-N
XLogP1.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.07
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl ethaneperoxoate;N,N-dimethylmethanamine
CID 174490181
acetyl ethaneperoxoate;propan-2-one
CID 21225532
acetyl ethaneperoxoate;rhodium
CID 175911498
acetyl ethaneperoxoate;ethane
CID 91004145
hydroxy ethaneperoxoate;titanium
CID 88636548
acetyl 2,2-difluoro-2-(trifluoromethoxy)acetate
CID 175561755
[1,1,3,3,3-pentafluoro-2-hydroxy-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropyl] 2-methylprop-2-enoate
CID 89172038
(1,1,1,3-tetrafluoro-3-hydroxypropan-2-yl) acetate
CID 162617394
tert-butyl ethaneperoxoate;hexane
CID 175444597
4,5,5,5-tetrafluoro-4-(trifluoromethoxy)pentan-2-one
CID 2776783
(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) acetate;(1,1,1-trifluoro-2-methylpropan-2-yl) acetate
CID 160602540
trifluoromethoxy (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate
CID 157217399

Frequently Asked Questions

What is the IUPAC name of (1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl) ethaneperoxoate?
The IUPAC name of (1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl) ethaneperoxoate (CID 143284330) is (1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl) ethaneperoxoate.
What is the SMILES notation for (1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl) ethaneperoxoate?
The canonical SMILES for (1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl) ethaneperoxoate is CC(=O)OOC(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl) ethaneperoxoate?
The InChIKey is YMZPGPCBAXCYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F6O4/c1-2(12)14-15-3(13,4(6,7)8)5(9,10)11/h13H,1H3.
What are the key properties of (1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl) ethaneperoxoate?
(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl) ethaneperoxoate has a molecular weight of 242.07 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl) ethaneperoxoate is sourced from PubChem (CID 143284330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).