ethane;1,2,3,4-tetrafluoro-5-methyl-6-(2,3,6-trifluoro-4,5-dimethylphenyl)peroxybenzene

C17H15F7O2 — CID 142023286

IUPACethane;1,2,3,4-tetrafluoro-5-methyl-6-(2,3,6-trifluoro-4,5-dimethylphenyl)peroxybenzene
SMILESCC.Cc1c(C)c(F)c(OOc2c(C)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C15H9F7O2.C2H6/c1-4-5(2)9(18)15(12(21)7(4)16)24-23-14-6(3)8(17)10(19)11(20)13(14)22;1-2/h1-3H3;1-2H3
InChIKeyJMZANXFOZKWWLN-UHFFFAOYSA-N
MW384.29 g/mol
LogP5.98
Rot. Bonds3

About ethane;1,2,3,4-tetrafluoro-5-methyl-6-(2,3,6-trifluoro-4,5-dimethylphenyl)peroxybenzene

ethane;1,2,3,4-tetrafluoro-5-methyl-6-(2,3,6-trifluoro-4,5-dimethylphenyl)peroxybenzene (PubChem CID 142023286) has the molecular formula C17H15F7O2 and a molecular weight of 384.29 g/mol. Its IUPAC name is ethane;1,2,3,4-tetrafluoro-5-methyl-6-(2,3,6-trifluoro-4,5-dimethylphenyl)peroxybenzene.

Molecular Properties

Compound Nameethane;1,2,3,4-tetrafluoro-5-methyl-6-(2,3,6-trifluoro-4,5-dimethylphenyl)peroxybenzene
PubChem CID142023286
Molecular FormulaC17H15F7O2
Molecular Weight384.29 g/mol
Exact Mass384.10
IUPAC Nameethane;1,2,3,4-tetrafluoro-5-methyl-6-(2,3,6-trifluoro-4,5-dimethylphenyl)peroxybenzene
SMILESCC.Cc1c(C)c(F)c(OOc2c(C)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C15H9F7O2.C2H6/c1-4-5(2)9(18)15(12(21)7(4)16)24-23-14-6(3)8(17)10(19)11(20)13(14)22;1-2/h1-3H3;1-2H3
InChIKeyJMZANXFOZKWWLN-UHFFFAOYSA-N
XLogP5.98
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.29
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4-tetrafluoro-5-methyl-6-propan-2-yloxybenzene
CID 147057196
ethane;1-ethoxy-2,3,6-trifluoro-4,5-dimethylbenzene
CID 142106522
bis[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]-[2,3,5,6-tetrafluoro-4-(2,3,6-trifluoro-4,5-dimethylphenyl)phenoxy]alumane
CID 155713114
1,2,3,4-tetrafluoro-5-methyl-6-prop-2-enoxybenzene
CID 134259620
ethane;formaldehyde;1,2,3,4,5-pentafluoro-6-methylbenzene
CID 142404647
1,2,4,5-tetrafluoro-3,6-dimethylbenzene
CID 160870042
propane;(2,3,4,5-tetrafluoro-6-methylphenyl) acetate
CID 145302022
ethyl (2,3,4,5-tetrafluoro-6-methylphenyl) carbonate;fluoromethane
CID 143061271
1,2,3,4,5-pentafluoro-6-propan-2-yloxybenzene
CID 13411834
1,2,3,4,5,6,8-heptafluoro-7-methylnaphthalene
CID 3905536
1,2,4,5-tetrafluoro-3-methyl-6-(trichloromethoxy)benzene
CID 54011362
N-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]-2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethanamine
CID 156647654

Frequently Asked Questions

What is the IUPAC name of ethane;1,2,3,4-tetrafluoro-5-methyl-6-(2,3,6-trifluoro-4,5-dimethylphenyl)peroxybenzene?
The IUPAC name of ethane;1,2,3,4-tetrafluoro-5-methyl-6-(2,3,6-trifluoro-4,5-dimethylphenyl)peroxybenzene (CID 142023286) is ethane;1,2,3,4-tetrafluoro-5-methyl-6-(2,3,6-trifluoro-4,5-dimethylphenyl)peroxybenzene.
What is the SMILES notation for ethane;1,2,3,4-tetrafluoro-5-methyl-6-(2,3,6-trifluoro-4,5-dimethylphenyl)peroxybenzene?
The canonical SMILES for ethane;1,2,3,4-tetrafluoro-5-methyl-6-(2,3,6-trifluoro-4,5-dimethylphenyl)peroxybenzene is CC.Cc1c(C)c(F)c(OOc2c(C)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of ethane;1,2,3,4-tetrafluoro-5-methyl-6-(2,3,6-trifluoro-4,5-dimethylphenyl)peroxybenzene?
The InChIKey is JMZANXFOZKWWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F7O2.C2H6/c1-4-5(2)9(18)15(12(21)7(4)16)24-23-14-6(3)8(17)10(19)11(20)13(14)22;1-2/h1-3H3;1-2H3.
What are the key properties of ethane;1,2,3,4-tetrafluoro-5-methyl-6-(2,3,6-trifluoro-4,5-dimethylphenyl)peroxybenzene?
ethane;1,2,3,4-tetrafluoro-5-methyl-6-(2,3,6-trifluoro-4,5-dimethylphenyl)peroxybenzene has a molecular weight of 384.29 g/mol, XLogP of 5.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1,2,3,4-tetrafluoro-5-methyl-6-(2,3,6-trifluoro-4,5-dimethylphenyl)peroxybenzene is sourced from PubChem (CID 142023286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).