1-bromo-2,4,5-trichloro-3-fluoro-6-iodobenzene

C6BrCl3FI — CID 581714

IUPAC1-bromo-2,4,5-trichloro-3-fluoro-6-iodobenzene
SMILESFc1c(Cl)c(Cl)c(I)c(Br)c1Cl
InChIInChI=1S/C6BrCl3FI/c7-1-2(8)5(11)3(9)4(10)6(1)12
InChIKeyRXGVEISWWKRTGJ-UHFFFAOYSA-N
MW404.23 g/mol
LogP5.15
Rot. Bonds

About 1-bromo-2,4,5-trichloro-3-fluoro-6-iodobenzene

1-bromo-2,4,5-trichloro-3-fluoro-6-iodobenzene (PubChem CID 581714) has the molecular formula C6BrCl3FI and a molecular weight of 404.23 g/mol. Its IUPAC name is 1-bromo-2,4,5-trichloro-3-fluoro-6-iodobenzene.

Molecular Properties

Compound Name1-bromo-2,4,5-trichloro-3-fluoro-6-iodobenzene
PubChem CID581714
Molecular FormulaC6BrCl3FI
Molecular Weight404.23 g/mol
Exact Mass401.73
IUPAC Name1-bromo-2,4,5-trichloro-3-fluoro-6-iodobenzene
SMILESFc1c(Cl)c(Cl)c(I)c(Br)c1Cl
InChIInChI=1S/C6BrCl3FI/c7-1-2(8)5(11)3(9)4(10)6(1)12
InChIKeyRXGVEISWWKRTGJ-UHFFFAOYSA-N
XLogP5.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.23
LogP ≤ 55.15
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,4,5-trichloro-3-fluoro-6-iodobenzene?
The IUPAC name of 1-bromo-2,4,5-trichloro-3-fluoro-6-iodobenzene (CID 581714) is 1-bromo-2,4,5-trichloro-3-fluoro-6-iodobenzene.
What is the SMILES notation for 1-bromo-2,4,5-trichloro-3-fluoro-6-iodobenzene?
The canonical SMILES for 1-bromo-2,4,5-trichloro-3-fluoro-6-iodobenzene is Fc1c(Cl)c(Cl)c(I)c(Br)c1Cl.
What is the InChIKey of 1-bromo-2,4,5-trichloro-3-fluoro-6-iodobenzene?
The InChIKey is RXGVEISWWKRTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6BrCl3FI/c7-1-2(8)5(11)3(9)4(10)6(1)12.
What are the key properties of 1-bromo-2,4,5-trichloro-3-fluoro-6-iodobenzene?
1-bromo-2,4,5-trichloro-3-fluoro-6-iodobenzene has a molecular weight of 404.23 g/mol, XLogP of 5.15, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,4,5-trichloro-3-fluoro-6-iodobenzene is sourced from PubChem (CID 581714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).