1-[(5-bromo-2-iodophenyl)-chloromethyl]-2,5-difluoro-4-methylbenzene

C14H9BrClF2I — CID 114033442

IUPAC1-[(5-bromo-2-iodophenyl)-chloromethyl]-2,5-difluoro-4-methylbenzene
SMILESCc1cc(F)c(C(Cl)c2cc(Br)ccc2I)cc1F
InChIInChI=1S/C14H9BrClF2I/c1-7-4-12(18)9(6-11(7)17)14(16)10-5-8(15)2-3-13(10)19/h2-6,14H,1H3
InChIKeySBOMNNCEQAXQDE-UHFFFAOYSA-N
MW457.48 g/mol
LogP5.97
Rot. Bonds2

About 1-[(5-bromo-2-iodophenyl)-chloromethyl]-2,5-difluoro-4-methylbenzene

1-[(5-bromo-2-iodophenyl)-chloromethyl]-2,5-difluoro-4-methylbenzene (PubChem CID 114033442) has the molecular formula C14H9BrClF2I and a molecular weight of 457.48 g/mol. Its IUPAC name is 1-[(5-bromo-2-iodophenyl)-chloromethyl]-2,5-difluoro-4-methylbenzene.

Molecular Properties

Compound Name1-[(5-bromo-2-iodophenyl)-chloromethyl]-2,5-difluoro-4-methylbenzene
PubChem CID114033442
Molecular FormulaC14H9BrClF2I
Molecular Weight457.48 g/mol
Exact Mass455.86
IUPAC Name1-[(5-bromo-2-iodophenyl)-chloromethyl]-2,5-difluoro-4-methylbenzene
SMILESCc1cc(F)c(C(Cl)c2cc(Br)ccc2I)cc1F
InChIInChI=1S/C14H9BrClF2I/c1-7-4-12(18)9(6-11(7)17)14(16)10-5-8(15)2-3-13(10)19/h2-6,14H,1H3
InChIKeySBOMNNCEQAXQDE-UHFFFAOYSA-N
XLogP5.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.48
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-bromo-2-fluorophenyl)-chloromethyl]-2-chloro-4,5-dimethylbenzene
CID 115484618
1-[(3-bromo-5-chlorophenyl)-chloromethyl]-2,5-difluoro-4-methylbenzene
CID 107959015
1-[chloro-(3,5-dibromophenyl)methyl]-2,4-difluoro-5-methylbenzene
CID 114023654
4-bromo-2-[chloro-(4-methoxy-3-methylphenyl)methyl]-1-fluorobenzene
CID 63434154
4-bromo-2-[chloro-(4-ethoxyphenyl)methyl]-1-iodobenzene
CID 114033411
1-[chloro-(2-chloro-4-methylphenyl)methyl]-2,4-difluoro-5-methylbenzene
CID 106863202
1-[(3-bromo-4-methylphenyl)-chloromethyl]-2,4-difluoro-5-methylbenzene
CID 81476007
2-[bromo-(2,5-difluoro-4-methylphenyl)methyl]-5-chlorofuran
CID 106689180
1-[1-bromo-2-(4-bromophenyl)ethyl]-2,4-difluoro-5-methylbenzene
CID 79730434
4-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-2-fluorobenzene
CID 63427826
(1S)-1-(5-bromo-2-iodophenyl)ethanamine
CID 130737837
4-bromo-1-fluoro-2-iodobenzene
CID 2782750

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-iodophenyl)-chloromethyl]-2,5-difluoro-4-methylbenzene?
The IUPAC name of 1-[(5-bromo-2-iodophenyl)-chloromethyl]-2,5-difluoro-4-methylbenzene (CID 114033442) is 1-[(5-bromo-2-iodophenyl)-chloromethyl]-2,5-difluoro-4-methylbenzene.
What is the SMILES notation for 1-[(5-bromo-2-iodophenyl)-chloromethyl]-2,5-difluoro-4-methylbenzene?
The canonical SMILES for 1-[(5-bromo-2-iodophenyl)-chloromethyl]-2,5-difluoro-4-methylbenzene is Cc1cc(F)c(C(Cl)c2cc(Br)ccc2I)cc1F.
What is the InChIKey of 1-[(5-bromo-2-iodophenyl)-chloromethyl]-2,5-difluoro-4-methylbenzene?
The InChIKey is SBOMNNCEQAXQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClF2I/c1-7-4-12(18)9(6-11(7)17)14(16)10-5-8(15)2-3-13(10)19/h2-6,14H,1H3.
What are the key properties of 1-[(5-bromo-2-iodophenyl)-chloromethyl]-2,5-difluoro-4-methylbenzene?
1-[(5-bromo-2-iodophenyl)-chloromethyl]-2,5-difluoro-4-methylbenzene has a molecular weight of 457.48 g/mol, XLogP of 5.97, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-iodophenyl)-chloromethyl]-2,5-difluoro-4-methylbenzene is sourced from PubChem (CID 114033442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).