1-bromo-4-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-2-methylbenzene

C15H12Br2Cl2 — CID 113396997

IUPAC1-bromo-4-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-2-methylbenzene
SMILESCc1cc(C(Br)Cc2ccc(Cl)c(Cl)c2)ccc1Br
InChIInChI=1S/C15H12Br2Cl2/c1-9-6-11(3-4-12(9)16)13(17)7-10-2-5-14(18)15(19)8-10/h2-6,8,13H,7H2,1H3
InChIKeyFASODGHHLSQQJW-UHFFFAOYSA-N
MW422.98 g/mol
LogP6.74
Rot. Bonds3

About 1-bromo-4-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-2-methylbenzene

1-bromo-4-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-2-methylbenzene (PubChem CID 113396997) has the molecular formula C15H12Br2Cl2 and a molecular weight of 422.98 g/mol. Its IUPAC name is 1-bromo-4-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-2-methylbenzene.

Molecular Properties

Compound Name1-bromo-4-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-2-methylbenzene
PubChem CID113396997
Molecular FormulaC15H12Br2Cl2
Molecular Weight422.98 g/mol
Exact Mass419.87
IUPAC Name1-bromo-4-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-2-methylbenzene
SMILESCc1cc(C(Br)Cc2ccc(Cl)c(Cl)c2)ccc1Br
InChIInChI=1S/C15H12Br2Cl2/c1-9-6-11(3-4-12(9)16)13(17)7-10-2-5-14(18)15(19)8-10/h2-6,8,13H,7H2,1H3
InChIKeyFASODGHHLSQQJW-UHFFFAOYSA-N
XLogP6.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.98
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-2-methylbenzene?
The IUPAC name of 1-bromo-4-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-2-methylbenzene (CID 113396997) is 1-bromo-4-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-2-methylbenzene.
What is the SMILES notation for 1-bromo-4-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-2-methylbenzene?
The canonical SMILES for 1-bromo-4-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-2-methylbenzene is Cc1cc(C(Br)Cc2ccc(Cl)c(Cl)c2)ccc1Br.
What is the InChIKey of 1-bromo-4-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-2-methylbenzene?
The InChIKey is FASODGHHLSQQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2Cl2/c1-9-6-11(3-4-12(9)16)13(17)7-10-2-5-14(18)15(19)8-10/h2-6,8,13H,7H2,1H3.
What are the key properties of 1-bromo-4-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-2-methylbenzene?
1-bromo-4-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-2-methylbenzene has a molecular weight of 422.98 g/mol, XLogP of 6.74, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-2-methylbenzene is sourced from PubChem (CID 113396997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).