fluoro 2,4-ditert-butylbenzenecarboperoxoate

C15H21FO3 — CID 174719583

IUPACfluoro 2,4-ditert-butylbenzenecarboperoxoate
SMILESCC(C)(C)c1ccc(C(=O)OOF)c(C(C)(C)C)c1
InChIInChI=1S/C15H21FO3/c1-14(2,3)10-7-8-11(13(17)18-19-16)12(9-10)15(4,5)6/h7-9H,1-6H3
InChIKeyKNKAUMCBHPVCIS-UHFFFAOYSA-N
MW268.33 g/mol
LogP4.25
Rot. Bonds2

About fluoro 2,4-ditert-butylbenzenecarboperoxoate

fluoro 2,4-ditert-butylbenzenecarboperoxoate (PubChem CID 174719583) has the molecular formula C15H21FO3 and a molecular weight of 268.33 g/mol. Its IUPAC name is fluoro 2,4-ditert-butylbenzenecarboperoxoate.

Molecular Properties

Compound Namefluoro 2,4-ditert-butylbenzenecarboperoxoate
PubChem CID174719583
Molecular FormulaC15H21FO3
Molecular Weight268.33 g/mol
Exact Mass268.15
IUPAC Namefluoro 2,4-ditert-butylbenzenecarboperoxoate
SMILESCC(C)(C)c1ccc(C(=O)OOF)c(C(C)(C)C)c1
InChIInChI=1S/C15H21FO3/c1-14(2,3)10-7-8-11(13(17)18-19-16)12(9-10)15(4,5)6/h7-9H,1-6H3
InChIKeyKNKAUMCBHPVCIS-UHFFFAOYSA-N
XLogP4.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 54.25
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

fluoro 3-tert-butyl-2-nitrobenzenecarboperoxoate
CID 174719560
4-tert-butyl-2-methylbenzenecarboperoxoic acid
CID 54175949
2-tert-butyl-4-methoxybenzenecarboperoxoic acid
CID 87332679
2-(2,4-ditert-butylphenoxy)acetic acid
CID 794760
2-(2,4-ditert-butylphenyl)acetamide
CID 134462410
(2,4-ditert-butylphenyl) 3,5-ditert-butylbenzoate
CID 15501021
dimethyl 2,5-ditert-butylbenzene-1,4-dicarboxylate
CID 11833728
methyl 2-amino-4-tert-butylbenzoate
CID 45089764
(2,4-ditert-butylphenoxy)methyl hydrogen carbonate
CID 145055436
(2,4-ditert-butylphenyl) dihydrogen phosphite
CID 159985357
phenyl 2-tert-butyl-4-methylbenzoate
CID 141190879
tris(3,4-ditert-butylphenyl)methanol
CID 155667847

Frequently Asked Questions

What is the IUPAC name of fluoro 2,4-ditert-butylbenzenecarboperoxoate?
The IUPAC name of fluoro 2,4-ditert-butylbenzenecarboperoxoate (CID 174719583) is fluoro 2,4-ditert-butylbenzenecarboperoxoate.
What is the SMILES notation for fluoro 2,4-ditert-butylbenzenecarboperoxoate?
The canonical SMILES for fluoro 2,4-ditert-butylbenzenecarboperoxoate is CC(C)(C)c1ccc(C(=O)OOF)c(C(C)(C)C)c1.
What is the InChIKey of fluoro 2,4-ditert-butylbenzenecarboperoxoate?
The InChIKey is KNKAUMCBHPVCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FO3/c1-14(2,3)10-7-8-11(13(17)18-19-16)12(9-10)15(4,5)6/h7-9H,1-6H3.
What are the key properties of fluoro 2,4-ditert-butylbenzenecarboperoxoate?
fluoro 2,4-ditert-butylbenzenecarboperoxoate has a molecular weight of 268.33 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 2,4-ditert-butylbenzenecarboperoxoate is sourced from PubChem (CID 174719583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).