1-bromo-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene

C13H3BrF8 — CID 21041896

IUPAC1-bromo-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene
SMILESCc1c(F)c(F)c(-c2c(F)c(F)c(Br)c(F)c2F)c(F)c1F
InChIInChI=1S/C13H3BrF8/c1-2-6(15)8(17)3(9(18)7(2)16)4-10(19)12(21)5(14)13(22)11(4)20/h1H3
InChIKeyKXWYCTZSPCHLLF-UHFFFAOYSA-N
MW391.06 g/mol
LogP5.54
Rot. Bonds1

About 1-bromo-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene

1-bromo-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene (PubChem CID 21041896) has the molecular formula C13H3BrF8 and a molecular weight of 391.06 g/mol. Its IUPAC name is 1-bromo-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene.

Molecular Properties

Compound Name1-bromo-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene
PubChem CID21041896
Molecular FormulaC13H3BrF8
Molecular Weight391.06 g/mol
Exact Mass389.93
IUPAC Name1-bromo-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene
SMILESCc1c(F)c(F)c(-c2c(F)c(F)c(Br)c(F)c2F)c(F)c1F
InChIInChI=1S/C13H3BrF8/c1-2-6(15)8(17)3(9(18)7(2)16)4-10(19)12(21)5(14)13(22)11(4)20/h1H3
InChIKeyKXWYCTZSPCHLLF-UHFFFAOYSA-N
XLogP5.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.06
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene?
The IUPAC name of 1-bromo-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene (CID 21041896) is 1-bromo-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene.
What is the SMILES notation for 1-bromo-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene?
The canonical SMILES for 1-bromo-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene is Cc1c(F)c(F)c(-c2c(F)c(F)c(Br)c(F)c2F)c(F)c1F.
What is the InChIKey of 1-bromo-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene?
The InChIKey is KXWYCTZSPCHLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H3BrF8/c1-2-6(15)8(17)3(9(18)7(2)16)4-10(19)12(21)5(14)13(22)11(4)20/h1H3.
What are the key properties of 1-bromo-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene?
1-bromo-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene has a molecular weight of 391.06 g/mol, XLogP of 5.54, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzene is sourced from PubChem (CID 21041896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).