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

C12BrF9 — CID 3322018

IUPAC1-bromo-2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene
SMILESFc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2Br)c(F)c1F
InChIInChI=1S/C12BrF9/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16
InChIKeyYXLIKDGPYMCPCT-UHFFFAOYSA-N
MW395.02 g/mol
LogP5.37
Rot. Bonds1

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

1-bromo-2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene (PubChem CID 3322018) has the molecular formula C12BrF9 and a molecular weight of 395.02 g/mol. Its IUPAC name is 1-bromo-2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene.

Molecular Properties

Compound Name1-bromo-2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene
PubChem CID3322018
Molecular FormulaC12BrF9
Molecular Weight395.02 g/mol
Exact Mass393.90
IUPAC Name1-bromo-2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene
SMILESFc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2Br)c(F)c1F
InChIInChI=1S/C12BrF9/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16
InChIKeyYXLIKDGPYMCPCT-UHFFFAOYSA-N
XLogP5.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.02
LogP ≤ 55.37
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-2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene?
The IUPAC name of 1-bromo-2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene (CID 3322018) is 1-bromo-2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene.
What is the SMILES notation for 1-bromo-2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene?
The canonical SMILES for 1-bromo-2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene is Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2Br)c(F)c1F.
What is the InChIKey of 1-bromo-2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene?
The InChIKey is YXLIKDGPYMCPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12BrF9/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16.
What are the key properties of 1-bromo-2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene?
1-bromo-2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene has a molecular weight of 395.02 g/mol, XLogP of 5.37, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene is sourced from PubChem (CID 3322018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).