[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl] ethaneperoxoate

C12H13F3O3 — CID 150539883

IUPAC[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl] ethaneperoxoate
SMILESCC(=O)OOc1ccc(C(C)(C)C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O3/c1-8(16)17-18-10-6-4-9(5-7-10)11(2,3)12(13,14)15/h4-7H,1-3H3
InChIKeyIFQLPEFADTYCGD-UHFFFAOYSA-N
MW262.23 g/mol
LogP3.38
Rot. Bonds3

About [4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl] ethaneperoxoate

[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl] ethaneperoxoate (PubChem CID 150539883) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is [4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl] ethaneperoxoate.

Molecular Properties

Compound Name[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl] ethaneperoxoate
PubChem CID150539883
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Name[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl] ethaneperoxoate
SMILESCC(=O)OOc1ccc(C(C)(C)C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O3/c1-8(16)17-18-10-6-4-9(5-7-10)11(2,3)12(13,14)15/h4-7H,1-3H3
InChIKeyIFQLPEFADTYCGD-UHFFFAOYSA-N
XLogP3.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

ethane;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] ethaneperoxoate
CID 91574061
[4-[2-(4-acetyloxyphenyl)-1,1,1-trifluoropropan-2-yl]phenyl] acetate
CID 141290260
CID 53446480
CID 53446480
ethyl 2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]acetate
CID 86604944
sodium;(4-bromophenyl) ethaneperoxoate;hydride
CID 175143397
tert-butyl-dimethyl-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]silane
CID 59440862
(3,4-dihydroxyphenyl) ethaneperoxoate
CID 175845738
(3-amino-4-fluorophenyl) ethaneperoxoate
CID 90010453
ethyl 4,4,4-trifluoro-3-methyl-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]butanoate
CID 76742085
[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 18728940
[3-(4-hydroxyphenyl)-2,3-dimethylbutan-2-yl] acetate;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 90877791
[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] 2,2-dimethylpropanoate
CID 126558090

Frequently Asked Questions

What is the IUPAC name of [4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl] ethaneperoxoate?
The IUPAC name of [4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl] ethaneperoxoate (CID 150539883) is [4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl] ethaneperoxoate.
What is the SMILES notation for [4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl] ethaneperoxoate?
The canonical SMILES for [4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl] ethaneperoxoate is CC(=O)OOc1ccc(C(C)(C)C(F)(F)F)cc1.
What is the InChIKey of [4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl] ethaneperoxoate?
The InChIKey is IFQLPEFADTYCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3/c1-8(16)17-18-10-6-4-9(5-7-10)11(2,3)12(13,14)15/h4-7H,1-3H3.
What are the key properties of [4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl] ethaneperoxoate?
[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl] ethaneperoxoate has a molecular weight of 262.23 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl] ethaneperoxoate is sourced from PubChem (CID 150539883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).