(2-tert-butylperoxy-4,4,4-trifluoro-2-methylbutyl)benzene

C15H21F3O2 — CID 154711536

IUPAC(2-tert-butylperoxy-4,4,4-trifluoro-2-methylbutyl)benzene
SMILESCC(C)(C)OOC(C)(Cc1ccccc1)CC(F)(F)F
InChIInChI=1S/C15H21F3O2/c1-13(2,3)19-20-14(4,11-15(16,17)18)10-12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3
InChIKeyONXUMLIITUNCBP-UHFFFAOYSA-N
MW290.32 g/mol
LogP4.69
Rot. Bonds5

About (2-tert-butylperoxy-4,4,4-trifluoro-2-methylbutyl)benzene

(2-tert-butylperoxy-4,4,4-trifluoro-2-methylbutyl)benzene (PubChem CID 154711536) has the molecular formula C15H21F3O2 and a molecular weight of 290.32 g/mol. Its IUPAC name is (2-tert-butylperoxy-4,4,4-trifluoro-2-methylbutyl)benzene.

Molecular Properties

Compound Name(2-tert-butylperoxy-4,4,4-trifluoro-2-methylbutyl)benzene
PubChem CID154711536
Molecular FormulaC15H21F3O2
Molecular Weight290.32 g/mol
Exact Mass290.15
IUPAC Name(2-tert-butylperoxy-4,4,4-trifluoro-2-methylbutyl)benzene
SMILESCC(C)(C)OOC(C)(Cc1ccccc1)CC(F)(F)F
InChIInChI=1S/C15H21F3O2/c1-13(2,3)19-20-14(4,11-15(16,17)18)10-12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3
InChIKeyONXUMLIITUNCBP-UHFFFAOYSA-N
XLogP4.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

Cumene Hydroperoxide
CID 6629
1-Phenyl-3-methyl-3-pentanol
CID 61516
2-Methyl-4-phenyl-2-butanol
CID 7632
2-Methyl-1-phenyl-2-propanol
CID 7531
Dimethyl benzyl carbinyl acetate
CID 9024
Tert-butyl cumene peroxide
CID 76997
Benzeneethanol, alpha,alpha,4-trimethyl-
CID 88710
3-Benzyl-3-pentanol
CID 118704
2,3-Dimethyl-2-hydroxy-3-phenylpropane
CID 18663
2-Butanol, 4-phenyl-1,1,1-trifluoro-2-trifluoromethyl-
CID 57907
alpha-Ethyl-alpha-methylbenzeneethanol
CID 101135
1-(4-Fluorophenyl)-2-methyl-2-propanol
CID 520425

Frequently Asked Questions

What is the IUPAC name of (2-tert-butylperoxy-4,4,4-trifluoro-2-methylbutyl)benzene?
The IUPAC name of (2-tert-butylperoxy-4,4,4-trifluoro-2-methylbutyl)benzene (CID 154711536) is (2-tert-butylperoxy-4,4,4-trifluoro-2-methylbutyl)benzene.
What is the SMILES notation for (2-tert-butylperoxy-4,4,4-trifluoro-2-methylbutyl)benzene?
The canonical SMILES for (2-tert-butylperoxy-4,4,4-trifluoro-2-methylbutyl)benzene is CC(C)(C)OOC(C)(Cc1ccccc1)CC(F)(F)F.
What is the InChIKey of (2-tert-butylperoxy-4,4,4-trifluoro-2-methylbutyl)benzene?
The InChIKey is ONXUMLIITUNCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3O2/c1-13(2,3)19-20-14(4,11-15(16,17)18)10-12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3.
What are the key properties of (2-tert-butylperoxy-4,4,4-trifluoro-2-methylbutyl)benzene?
(2-tert-butylperoxy-4,4,4-trifluoro-2-methylbutyl)benzene has a molecular weight of 290.32 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butylperoxy-4,4,4-trifluoro-2-methylbutyl)benzene is sourced from PubChem (CID 154711536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).