tert-butyl 4-fluoro-2-(trifluoromethyl)benzenecarboperoxoate

C12H12F4O3 — CID 174629693

IUPACtert-butyl 4-fluoro-2-(trifluoromethyl)benzenecarboperoxoate
SMILESCC(C)(C)OOC(=O)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C12H12F4O3/c1-11(2,3)19-18-10(17)8-5-4-7(13)6-9(8)12(14,15)16/h4-6H,1-3H3
InChIKeyIGSIAJIVQXNPKZ-UHFFFAOYSA-N
MW280.22 g/mol
LogP3.73
Rot. Bonds2

About tert-butyl 4-fluoro-2-(trifluoromethyl)benzenecarboperoxoate

tert-butyl 4-fluoro-2-(trifluoromethyl)benzenecarboperoxoate (PubChem CID 174629693) has the molecular formula C12H12F4O3 and a molecular weight of 280.22 g/mol. Its IUPAC name is tert-butyl 4-fluoro-2-(trifluoromethyl)benzenecarboperoxoate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-2-(trifluoromethyl)benzenecarboperoxoate
PubChem CID174629693
Molecular FormulaC12H12F4O3
Molecular Weight280.22 g/mol
Exact Mass280.07
IUPAC Nametert-butyl 4-fluoro-2-(trifluoromethyl)benzenecarboperoxoate
SMILESCC(C)(C)OOC(=O)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C12H12F4O3/c1-11(2,3)19-18-10(17)8-5-4-7(13)6-9(8)12(14,15)16/h4-6H,1-3H3
InChIKeyIGSIAJIVQXNPKZ-UHFFFAOYSA-N
XLogP3.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.22
LogP ≤ 53.73
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-dimethylpropyl 4-fluoro-2-(trifluoromethyl)benzoate
CID 91730603
(2,3,4,5,6-pentafluorophenyl) 4-fluoro-2-(trifluoromethyl)benzoate
CID 91730898
4-Fluoro-2-(trifluoromethyl)benzoic acid, sodium salt
CID 178187701
2-(dimethylamino)ethyl 4-fluoro-2-(trifluoromethyl)benzoate
CID 91693948
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one
CID 146008829
2-chloro-1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-1-one
CID 134619728
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-2-phosphonatopropan-1-one
CID 151049471
2-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethanone
CID 117115583
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methylamino)ethanone
CID 117108344
tetradecan-5-yl 4-fluoro-2-(trifluoromethyl)benzoate
CID 91731182
cyclopropyl-[4-fluoro-2-(trifluoromethyl)phenyl]methanone
CID 118170789
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-propylpentan-1-one
CID 146008841

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-2-(trifluoromethyl)benzenecarboperoxoate?
The IUPAC name of tert-butyl 4-fluoro-2-(trifluoromethyl)benzenecarboperoxoate (CID 174629693) is tert-butyl 4-fluoro-2-(trifluoromethyl)benzenecarboperoxoate.
What is the SMILES notation for tert-butyl 4-fluoro-2-(trifluoromethyl)benzenecarboperoxoate?
The canonical SMILES for tert-butyl 4-fluoro-2-(trifluoromethyl)benzenecarboperoxoate is CC(C)(C)OOC(=O)c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of tert-butyl 4-fluoro-2-(trifluoromethyl)benzenecarboperoxoate?
The InChIKey is IGSIAJIVQXNPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4O3/c1-11(2,3)19-18-10(17)8-5-4-7(13)6-9(8)12(14,15)16/h4-6H,1-3H3.
What are the key properties of tert-butyl 4-fluoro-2-(trifluoromethyl)benzenecarboperoxoate?
tert-butyl 4-fluoro-2-(trifluoromethyl)benzenecarboperoxoate has a molecular weight of 280.22 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-2-(trifluoromethyl)benzenecarboperoxoate is sourced from PubChem (CID 174629693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).