(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)benzene

C16H17F9O2 — CID 132512763

IUPAC(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)benzene
SMILESCC(C)(C)OOC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C16H17F9O2/c1-12(2,3)27-26-11(10-7-5-4-6-8-10)9-13(17,18)14(19,20)15(21,22)16(23,24)25/h4-8,11H,9H2,1-3H3
InChIKeyIRAGOGQZYAFYLB-UHFFFAOYSA-N
MW412.29 g/mol
LogP6.33
Rot. Bonds7

About (1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)benzene

(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)benzene (PubChem CID 132512763) has the molecular formula C16H17F9O2 and a molecular weight of 412.29 g/mol. Its IUPAC name is (1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)benzene.

Molecular Properties

Compound Name(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)benzene
PubChem CID132512763
Molecular FormulaC16H17F9O2
Molecular Weight412.29 g/mol
Exact Mass412.11
IUPAC Name(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)benzene
SMILESCC(C)(C)OOC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C16H17F9O2/c1-12(2,3)27-26-11(10-7-5-4-6-8-10)9-13(17,18)14(19,20)15(21,22)16(23,24)25/h4-8,11H,9H2,1-3H3
InChIKeyIRAGOGQZYAFYLB-UHFFFAOYSA-N
XLogP6.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.29
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)benzene?
The IUPAC name of (1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)benzene (CID 132512763) is (1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)benzene.
What is the SMILES notation for (1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)benzene?
The canonical SMILES for (1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)benzene is CC(C)(C)OOC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1.
What is the InChIKey of (1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)benzene?
The InChIKey is IRAGOGQZYAFYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F9O2/c1-12(2,3)27-26-11(10-7-5-4-6-8-10)9-13(17,18)14(19,20)15(21,22)16(23,24)25/h4-8,11H,9H2,1-3H3.
What are the key properties of (1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)benzene?
(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)benzene has a molecular weight of 412.29 g/mol, XLogP of 6.33, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)benzene is sourced from PubChem (CID 132512763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).