1-tert-butylperoxy-2-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene

C15H19F3O2 — CID 154712002

IUPAC1-tert-butylperoxy-2-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene
SMILESCC(C)(C)OOC1c2ccccc2CCC1C(F)(F)F
InChIInChI=1S/C15H19F3O2/c1-14(2,3)20-19-13-11-7-5-4-6-10(11)8-9-12(13)15(16,17)18/h4-7,12-13H,8-9H2,1-3H3
InChIKeyCZTWXWSJFBUCIN-UHFFFAOYSA-N
MW288.31 g/mol
LogP4.60
Rot. Bonds2

About 1-tert-butylperoxy-2-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene

1-tert-butylperoxy-2-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 154712002) has the molecular formula C15H19F3O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is 1-tert-butylperoxy-2-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name1-tert-butylperoxy-2-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene
PubChem CID154712002
Molecular FormulaC15H19F3O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Name1-tert-butylperoxy-2-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene
SMILESCC(C)(C)OOC1c2ccccc2CCC1C(F)(F)F
InChIInChI=1S/C15H19F3O2/c1-14(2,3)20-19-13-11-7-5-4-6-10(11)8-9-12(13)15(16,17)18/h4-7,12-13H,8-9H2,1-3H3
InChIKeyCZTWXWSJFBUCIN-UHFFFAOYSA-N
XLogP4.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 54.60
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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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylperoxy-2-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 1-tert-butylperoxy-2-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene (CID 154712002) is 1-tert-butylperoxy-2-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 1-tert-butylperoxy-2-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 1-tert-butylperoxy-2-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene is CC(C)(C)OOC1c2ccccc2CCC1C(F)(F)F.
What is the InChIKey of 1-tert-butylperoxy-2-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene?
The InChIKey is CZTWXWSJFBUCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3O2/c1-14(2,3)20-19-13-11-7-5-4-6-10(11)8-9-12(13)15(16,17)18/h4-7,12-13H,8-9H2,1-3H3.
What are the key properties of 1-tert-butylperoxy-2-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene?
1-tert-butylperoxy-2-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 288.31 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylperoxy-2-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 154712002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).