(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

C22H17F21O2 — CID 175043636

IUPAC(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
SMILESCC(C)(C)OOC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C22H17F21O2/c1-12(2,3)45-44-11(10-7-5-4-6-8-10)9-13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)19(35,36)20(37,38)21(39,40)22(41,42)43/h4-8,11H,9H2,1-3H3
InChIKeyMPUUXTQMECBMAY-UHFFFAOYSA-N
MW712.33 g/mol
LogP10.14
Rot. Bonds13

About (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

(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 (PubChem CID 175043636) has the molecular formula C22H17F21O2 and a molecular weight of 712.33 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175043636
Molecular FormulaC22H17F21O2
Molecular Weight712.33 g/mol
Exact Mass712.09
IUPAC Name(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
SMILESCC(C)(C)OOC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C22H17F21O2/c1-12(2,3)45-44-11(10-7-5-4-6-8-10)9-13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)19(35,36)20(37,38)21(39,40)22(41,42)43/h4-8,11H,9H2,1-3H3
InChIKeyMPUUXTQMECBMAY-UHFFFAOYSA-N
XLogP10.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.33
LogP ≤ 510.14
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'}

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Related Compounds

(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-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-methylbenzene
CID 132512770
1-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-methoxybenzene
CID 132512772
4-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)benzamide
CID 175048525
(3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylhexyl) formate
CID 156764515
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-phenyl-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene
CID 156764119
1-tert-butyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)benzene
CID 156765107
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-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-methoxydecyl)-3-methylbenzene
CID 156764147
[1-(3,3-dimethyl-1-phenylbutyl)peroxy-3,3-dimethylbutyl]benzene
CID 149433737
1-methyl-2-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene
CID 156763110

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)OOC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1.
What is the InChIKey of (1-tert-butylperoxy-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)benzene?
The InChIKey is MPUUXTQMECBMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F21O2/c1-12(2,3)45-44-11(10-7-5-4-6-8-10)9-13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)19(35,36)20(37,38)21(39,40)22(41,42)43/h4-8,11H,9H2,1-3H3.
What are the key properties of (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?
(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 has a molecular weight of 712.33 g/mol, XLogP of 10.14, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butylperoxy-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)benzene is sourced from PubChem (CID 175043636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).