1-[bromo-(2-bromo-5-iodophenyl)methyl]-2-chloro-4,5-difluorobenzene

C13H6Br2ClF2I — CID 114026323

IUPAC1-[bromo-(2-bromo-5-iodophenyl)methyl]-2-chloro-4,5-difluorobenzene
SMILESFc1cc(Cl)c(C(Br)c2cc(I)ccc2Br)cc1F
InChIInChI=1S/C13H6Br2ClF2I/c14-9-2-1-6(19)3-7(9)13(15)8-4-11(17)12(18)5-10(8)16/h1-5,13H
InChIKeyINIUEYDLPJGBCL-UHFFFAOYSA-N
MW522.35 g/mol
LogP6.47
Rot. Bonds2

About 1-[bromo-(2-bromo-5-iodophenyl)methyl]-2-chloro-4,5-difluorobenzene

1-[bromo-(2-bromo-5-iodophenyl)methyl]-2-chloro-4,5-difluorobenzene (PubChem CID 114026323) has the molecular formula C13H6Br2ClF2I and a molecular weight of 522.35 g/mol. Its IUPAC name is 1-[bromo-(2-bromo-5-iodophenyl)methyl]-2-chloro-4,5-difluorobenzene.

Molecular Properties

Compound Name1-[bromo-(2-bromo-5-iodophenyl)methyl]-2-chloro-4,5-difluorobenzene
PubChem CID114026323
Molecular FormulaC13H6Br2ClF2I
Molecular Weight522.35 g/mol
Exact Mass519.75
IUPAC Name1-[bromo-(2-bromo-5-iodophenyl)methyl]-2-chloro-4,5-difluorobenzene
SMILESFc1cc(Cl)c(C(Br)c2cc(I)ccc2Br)cc1F
InChIInChI=1S/C13H6Br2ClF2I/c14-9-2-1-6(19)3-7(9)13(15)8-4-11(17)12(18)5-10(8)16/h1-5,13H
InChIKeyINIUEYDLPJGBCL-UHFFFAOYSA-N
XLogP6.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.35
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[bromo-(5-bromo-2-fluorophenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477553
1-[bromo-(2-chlorophenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477492
1-[bromo-(2-chloro-4,5-difluorophenyl)methyl]-2,3,4-trifluorobenzene
CID 107477574
1-[bromo-(3,5-difluorophenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477452
1,4-dibromo-2-[bromo-(2-chloro-4-fluorophenyl)methyl]benzene
CID 63437855
1-[bromo-(3,4-dichlorophenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477662
1-[bromo-(5-bromo-2-chlorophenyl)methyl]-2,4,5-trifluorobenzene
CID 103304119
1-[bromo-(4-bromo-2-chlorophenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81050980
1-[bromo-(2-fluoro-3-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477536
1-[bromo-(2-bromo-5-methylphenyl)methyl]-2,4,5-trifluorobenzene
CID 103304191
1-[bromo-(2,4-dichlorophenyl)methyl]-2,4,5-trifluorobenzene
CID 103304158
1-bromo-2-[1-bromo-2-(2,6-difluorophenyl)ethyl]-4-iodobenzene
CID 114026478

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(2-bromo-5-iodophenyl)methyl]-2-chloro-4,5-difluorobenzene?
The IUPAC name of 1-[bromo-(2-bromo-5-iodophenyl)methyl]-2-chloro-4,5-difluorobenzene (CID 114026323) is 1-[bromo-(2-bromo-5-iodophenyl)methyl]-2-chloro-4,5-difluorobenzene.
What is the SMILES notation for 1-[bromo-(2-bromo-5-iodophenyl)methyl]-2-chloro-4,5-difluorobenzene?
The canonical SMILES for 1-[bromo-(2-bromo-5-iodophenyl)methyl]-2-chloro-4,5-difluorobenzene is Fc1cc(Cl)c(C(Br)c2cc(I)ccc2Br)cc1F.
What is the InChIKey of 1-[bromo-(2-bromo-5-iodophenyl)methyl]-2-chloro-4,5-difluorobenzene?
The InChIKey is INIUEYDLPJGBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Br2ClF2I/c14-9-2-1-6(19)3-7(9)13(15)8-4-11(17)12(18)5-10(8)16/h1-5,13H.
What are the key properties of 1-[bromo-(2-bromo-5-iodophenyl)methyl]-2-chloro-4,5-difluorobenzene?
1-[bromo-(2-bromo-5-iodophenyl)methyl]-2-chloro-4,5-difluorobenzene has a molecular weight of 522.35 g/mol, XLogP of 6.47, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(2-bromo-5-iodophenyl)methyl]-2-chloro-4,5-difluorobenzene is sourced from PubChem (CID 114026323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).