1-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-methylbenzene

C17H19F9O2 — CID 132512770

IUPAC1-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-methylbenzene
SMILESCc1ccccc1C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OOC(C)(C)C
InChIInChI=1S/C17H19F9O2/c1-10-7-5-6-8-11(10)12(27-28-13(2,3)4)9-14(18,19)15(20,21)16(22,23)17(24,25)26/h5-8,12H,9H2,1-4H3
InChIKeyLOJOEYAXFWVSKQ-UHFFFAOYSA-N
MW426.32 g/mol
LogP6.64
Rot. Bonds7

About 1-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-methylbenzene

1-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-methylbenzene (PubChem CID 132512770) has the molecular formula C17H19F9O2 and a molecular weight of 426.32 g/mol. Its IUPAC name is 1-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-methylbenzene.

Molecular Properties

Compound Name1-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-methylbenzene
PubChem CID132512770
Molecular FormulaC17H19F9O2
Molecular Weight426.32 g/mol
Exact Mass426.12
IUPAC Name1-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-methylbenzene
SMILESCc1ccccc1C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OOC(C)(C)C
InChIInChI=1S/C17H19F9O2/c1-10-7-5-6-8-11(10)12(27-28-13(2,3)4)9-14(18,19)15(20,21)16(22,23)17(24,25)26/h5-8,12H,9H2,1-4H3
InChIKeyLOJOEYAXFWVSKQ-UHFFFAOYSA-N
XLogP6.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.32
LogP ≤ 56.64
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-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-methylbenzene with MolForge

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

Launch Full Analysis

Related Compounds

1-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-methoxybenzene
CID 132512772
1-methyl-2-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene
CID 156763110
(1-tert-butylperoxy-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)benzene
CID 175043636
(1-tert-butylperoxy-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl)benzene
CID 175044031
1-[(2-methylpropan-2-yl)oxy]-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-methoxynonyl)benzene
CID 156763785
1-iodo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)benzene
CID 156764159
5-tert-butylperoxy-1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,10-octadecafluorodecane
CID 175043633
1-butan-2-yl-2-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene
CID 156763827
1-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)-2-propan-2-yloxybenzene
CID 156763329
methyl 2-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)benzoate
CID 156765270
1-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)-2-iodobenzene
CID 156763741
1-butoxy-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-methoxydecyl)benzene
CID 156763900

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-methylbenzene?
The IUPAC name of 1-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-methylbenzene (CID 132512770) is 1-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-methylbenzene.
What is the SMILES notation for 1-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-methylbenzene?
The canonical SMILES for 1-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-methylbenzene is Cc1ccccc1C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OOC(C)(C)C.
What is the InChIKey of 1-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-methylbenzene?
The InChIKey is LOJOEYAXFWVSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F9O2/c1-10-7-5-6-8-11(10)12(27-28-13(2,3)4)9-14(18,19)15(20,21)16(22,23)17(24,25)26/h5-8,12H,9H2,1-4H3.
What are the key properties of 1-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-methylbenzene?
1-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-methylbenzene has a molecular weight of 426.32 g/mol, XLogP of 6.64, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-methylbenzene is sourced from PubChem (CID 132512770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).