1,4-dibromo-2-[chloro-(3-iodophenyl)methyl]-5-methylbenzene

C14H10Br2ClI — CID 81472849

IUPAC1,4-dibromo-2-[chloro-(3-iodophenyl)methyl]-5-methylbenzene
SMILESCc1cc(Br)c(C(Cl)c2cccc(I)c2)cc1Br
InChIInChI=1S/C14H10Br2ClI/c1-8-5-13(16)11(7-12(8)15)14(17)9-3-2-4-10(18)6-9/h2-7,14H,1H3
InChIKeyMGHUZZMDGMLELF-UHFFFAOYSA-N
MW500.40 g/mol
LogP6.45
Rot. Bonds2

About 1,4-dibromo-2-[chloro-(3-iodophenyl)methyl]-5-methylbenzene

1,4-dibromo-2-[chloro-(3-iodophenyl)methyl]-5-methylbenzene (PubChem CID 81472849) has the molecular formula C14H10Br2ClI and a molecular weight of 500.40 g/mol. Its IUPAC name is 1,4-dibromo-2-[chloro-(3-iodophenyl)methyl]-5-methylbenzene.

Molecular Properties

Compound Name1,4-dibromo-2-[chloro-(3-iodophenyl)methyl]-5-methylbenzene
PubChem CID81472849
Molecular FormulaC14H10Br2ClI
Molecular Weight500.40 g/mol
Exact Mass497.79
IUPAC Name1,4-dibromo-2-[chloro-(3-iodophenyl)methyl]-5-methylbenzene
SMILESCc1cc(Br)c(C(Cl)c2cccc(I)c2)cc1Br
InChIInChI=1S/C14H10Br2ClI/c1-8-5-13(16)11(7-12(8)15)14(17)9-3-2-4-10(18)6-9/h2-7,14H,1H3
InChIKeyMGHUZZMDGMLELF-UHFFFAOYSA-N
XLogP6.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.40
LogP ≤ 56.45
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

1,4-dibromo-2-[chloro-(3-fluorophenyl)methyl]-5-methylbenzene
CID 81473803
1,4-dibromo-2-[chloro-(3-methylsulfonylphenyl)methyl]-5-methylbenzene
CID 81474086
1,4-dibromo-2-[(4-bromo-3-chlorophenyl)-chloromethyl]-5-methylbenzene
CID 81472967
1,4-dibromo-2-[(4-bromo-3-fluorophenyl)-chloromethyl]-5-methylbenzene
CID 81474193
1,4-dibromo-2-[chloro-(3,5-difluorophenyl)methyl]-5-methylbenzene
CID 81473564
3-[chloro-(2,5-dibromo-4-methylphenyl)methyl]thiophene
CID 81474189
5-[chloro-(2,5-dibromo-4-methylphenyl)methyl]-2,3-dihydro-1H-indene
CID 81473689
1,4-dibromo-2-[chloro-[4-(trifluoromethyl)phenyl]methyl]-5-methylbenzene
CID 81474075
1,4-dibromo-2-[chloro-(2-chloro-6-fluorophenyl)methyl]-5-methylbenzene
CID 81473874
1,4-dibromo-2-[bromo-(3-bromophenyl)methyl]-5-methylbenzene
CID 81470930
2-[chloro-(3-iodophenyl)methyl]-1-methoxy-4-methylbenzene
CID 63435254
6-bromo-7-[chloro-(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63433335

Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-2-[chloro-(3-iodophenyl)methyl]-5-methylbenzene?
The IUPAC name of 1,4-dibromo-2-[chloro-(3-iodophenyl)methyl]-5-methylbenzene (CID 81472849) is 1,4-dibromo-2-[chloro-(3-iodophenyl)methyl]-5-methylbenzene.
What is the SMILES notation for 1,4-dibromo-2-[chloro-(3-iodophenyl)methyl]-5-methylbenzene?
The canonical SMILES for 1,4-dibromo-2-[chloro-(3-iodophenyl)methyl]-5-methylbenzene is Cc1cc(Br)c(C(Cl)c2cccc(I)c2)cc1Br.
What is the InChIKey of 1,4-dibromo-2-[chloro-(3-iodophenyl)methyl]-5-methylbenzene?
The InChIKey is MGHUZZMDGMLELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2ClI/c1-8-5-13(16)11(7-12(8)15)14(17)9-3-2-4-10(18)6-9/h2-7,14H,1H3.
What are the key properties of 1,4-dibromo-2-[chloro-(3-iodophenyl)methyl]-5-methylbenzene?
1,4-dibromo-2-[chloro-(3-iodophenyl)methyl]-5-methylbenzene has a molecular weight of 500.40 g/mol, XLogP of 6.45, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromo-2-[chloro-(3-iodophenyl)methyl]-5-methylbenzene is sourced from PubChem (CID 81472849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).