tert-butyl 2-[4-(trifluoromethyl)phenyl]benzenecarboperoxoate

C18H17F3O3 — CID 174839382

IUPACtert-butyl 2-[4-(trifluoromethyl)phenyl]benzenecarboperoxoate
SMILESCC(C)(C)OOC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H17F3O3/c1-17(2,3)24-23-16(22)15-7-5-4-6-14(15)12-8-10-13(11-9-12)18(19,20)21/h4-11H,1-3H3
InChIKeyLPLQHOGHASRYSP-UHFFFAOYSA-N
MW338.33 g/mol
LogP5.26
Rot. Bonds3

About tert-butyl 2-[4-(trifluoromethyl)phenyl]benzenecarboperoxoate

tert-butyl 2-[4-(trifluoromethyl)phenyl]benzenecarboperoxoate (PubChem CID 174839382) has the molecular formula C18H17F3O3 and a molecular weight of 338.33 g/mol. Its IUPAC name is tert-butyl 2-[4-(trifluoromethyl)phenyl]benzenecarboperoxoate.

Molecular Properties

Compound Nametert-butyl 2-[4-(trifluoromethyl)phenyl]benzenecarboperoxoate
PubChem CID174839382
Molecular FormulaC18H17F3O3
Molecular Weight338.33 g/mol
Exact Mass338.11
IUPAC Nametert-butyl 2-[4-(trifluoromethyl)phenyl]benzenecarboperoxoate
SMILESCC(C)(C)OOC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H17F3O3/c1-17(2,3)24-23-16(22)15-7-5-4-6-14(15)12-8-10-13(11-9-12)18(19,20)21/h4-11H,1-3H3
InChIKeyLPLQHOGHASRYSP-UHFFFAOYSA-N
XLogP5.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.33
LogP ≤ 55.26
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

2,2-dimethyl-1-[2-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one
CID 16680132
[(2R)-1-amino-1-oxopropan-2-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 2103643
[(2S)-1-amino-1-oxopropan-2-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 2103644
[(R)-(4-chlorophenyl)-phenylmethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 2424390
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 2441220
[2-(2-methoxyanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 2406143
[(1R)-2-oxocyclohexyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 2448511
N-(3-methoxypropyl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 35513604
N-(2-methyl-1-methylsulfanylpropan-2-yl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 22066223
methyl 2-[3-(trifluoromethyl)phenyl]benzoate
CID 1393351
N-(2-methylphenyl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 2121231
imidazol-1-yl-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 59710971

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(trifluoromethyl)phenyl]benzenecarboperoxoate?
The IUPAC name of tert-butyl 2-[4-(trifluoromethyl)phenyl]benzenecarboperoxoate (CID 174839382) is tert-butyl 2-[4-(trifluoromethyl)phenyl]benzenecarboperoxoate.
What is the SMILES notation for tert-butyl 2-[4-(trifluoromethyl)phenyl]benzenecarboperoxoate?
The canonical SMILES for tert-butyl 2-[4-(trifluoromethyl)phenyl]benzenecarboperoxoate is CC(C)(C)OOC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 2-[4-(trifluoromethyl)phenyl]benzenecarboperoxoate?
The InChIKey is LPLQHOGHASRYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O3/c1-17(2,3)24-23-16(22)15-7-5-4-6-14(15)12-8-10-13(11-9-12)18(19,20)21/h4-11H,1-3H3.
What are the key properties of tert-butyl 2-[4-(trifluoromethyl)phenyl]benzenecarboperoxoate?
tert-butyl 2-[4-(trifluoromethyl)phenyl]benzenecarboperoxoate has a molecular weight of 338.33 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(trifluoromethyl)phenyl]benzenecarboperoxoate is sourced from PubChem (CID 174839382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).