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

C17H19F9O3 — CID 132512772

IUPAC1-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-methoxybenzene
SMILESCOc1ccccc1C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OOC(C)(C)C
InChIInChI=1S/C17H19F9O3/c1-13(2,3)29-28-12(10-7-5-6-8-11(10)27-4)9-14(18,19)15(20,21)16(22,23)17(24,25)26/h5-8,12H,9H2,1-4H3
InChIKeyMHGWGJQSCKSICL-UHFFFAOYSA-N
MW442.32 g/mol
LogP6.34
Rot. Bonds8

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

1-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-methoxybenzene (PubChem CID 132512772) has the molecular formula C17H19F9O3 and a molecular weight of 442.32 g/mol. Its IUPAC name is 1-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-methoxybenzene.

Molecular Properties

Compound Name1-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-methoxybenzene
PubChem CID132512772
Molecular FormulaC17H19F9O3
Molecular Weight442.32 g/mol
Exact Mass442.12
IUPAC Name1-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-methoxybenzene
SMILESCOc1ccccc1C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OOC(C)(C)C
InChIInChI=1S/C17H19F9O3/c1-13(2,3)29-28-12(10-7-5-6-8-11(10)27-4)9-14(18,19)15(20,21)16(22,23)17(24,25)26/h5-8,12H,9H2,1-4H3
InChIKeyMHGWGJQSCKSICL-UHFFFAOYSA-N
XLogP6.34
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.32
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-methylbenzene
CID 132512770
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-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-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-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)-2-propan-2-yloxybenzene
CID 156763329
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
1-methyl-2-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene
CID 156763110
1-butan-2-yl-2-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene
CID 156763827
methyl 2-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)benzoate
CID 156765270
5-tert-butylperoxy-1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,10-octadecafluorodecane
CID 175043633
3,4,4,4-tetrafluoro-1-(2-methoxyphenyl)-3-(trifluoromethyl)butan-1-ol
CID 156764449
1-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)-2-iodobenzene
CID 156763741

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-methoxybenzene?
The IUPAC name of 1-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-methoxybenzene (CID 132512772) is 1-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-methoxybenzene.
What is the SMILES notation for 1-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-methoxybenzene?
The canonical SMILES for 1-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-methoxybenzene is COc1ccccc1C(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-methoxybenzene?
The InChIKey is MHGWGJQSCKSICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F9O3/c1-13(2,3)29-28-12(10-7-5-6-8-11(10)27-4)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-methoxybenzene?
1-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-methoxybenzene has a molecular weight of 442.32 g/mol, XLogP of 6.34, 8 rotatable bonds, 0 hydrogen bond donors, and 3 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-methoxybenzene is sourced from PubChem (CID 132512772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).