2-bromo-4-[bromo-(4-bromophenyl)methyl]-1-methylbenzene

C14H11Br3 — CID 81476813

IUPAC2-bromo-4-[bromo-(4-bromophenyl)methyl]-1-methylbenzene
SMILESCc1ccc(C(Br)c2ccc(Br)cc2)cc1Br
InChIInChI=1S/C14H11Br3/c1-9-2-3-11(8-13(9)16)14(17)10-4-6-12(15)7-5-10/h2-8,14H,1H3
InChIKeyVKMUBUNEBKZWLK-UHFFFAOYSA-N
MW418.95 g/mol
LogP6.00
Rot. Bonds2

About 2-bromo-4-[bromo-(4-bromophenyl)methyl]-1-methylbenzene

2-bromo-4-[bromo-(4-bromophenyl)methyl]-1-methylbenzene (PubChem CID 81476813) has the molecular formula C14H11Br3 and a molecular weight of 418.95 g/mol. Its IUPAC name is 2-bromo-4-[bromo-(4-bromophenyl)methyl]-1-methylbenzene.

Molecular Properties

Compound Name2-bromo-4-[bromo-(4-bromophenyl)methyl]-1-methylbenzene
PubChem CID81476813
Molecular FormulaC14H11Br3
Molecular Weight418.95 g/mol
Exact Mass415.84
IUPAC Name2-bromo-4-[bromo-(4-bromophenyl)methyl]-1-methylbenzene
SMILESCc1ccc(C(Br)c2ccc(Br)cc2)cc1Br
InChIInChI=1S/C14H11Br3/c1-9-2-3-11(8-13(9)16)14(17)10-4-6-12(15)7-5-10/h2-8,14H,1H3
InChIKeyVKMUBUNEBKZWLK-UHFFFAOYSA-N
XLogP6.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.95
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-[bromo-(4-butan-2-ylphenyl)methyl]-1-methylbenzene
CID 81476566
(3-bromo-4-methylphenyl)-(4-bromophenyl)methanamine
CID 81472586
2-[bromo-(3-bromo-4-methylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879999
5-[bromo-(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1H-indene
CID 81476485
2-[bromo-(3-bromo-4-methylphenyl)methyl]-5-methylthiophene
CID 81476406
2-bromo-6-[bromo-(4-bromophenyl)methyl]naphthalene
CID 115354335
2,5-dibromo-3-[bromo-(3-bromo-4-methylphenyl)methyl]thiophene
CID 81475828
1-(3-bromo-4-methylphenyl)-2-(4-bromophenyl)ethanamine
CID 81471892
2-bromo-4-[bromo-(3,4-dimethylphenyl)methyl]-1-methoxybenzene
CID 55198539
5-bromo-7-[bromo-(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543484
1-(3-bromo-4-methylphenyl)ethanamine
CID 70795886
2-bromo-1-[bromo-(3-bromo-4-methylphenyl)methyl]-4-methoxybenzene
CID 81476572

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[bromo-(4-bromophenyl)methyl]-1-methylbenzene?
The IUPAC name of 2-bromo-4-[bromo-(4-bromophenyl)methyl]-1-methylbenzene (CID 81476813) is 2-bromo-4-[bromo-(4-bromophenyl)methyl]-1-methylbenzene.
What is the SMILES notation for 2-bromo-4-[bromo-(4-bromophenyl)methyl]-1-methylbenzene?
The canonical SMILES for 2-bromo-4-[bromo-(4-bromophenyl)methyl]-1-methylbenzene is Cc1ccc(C(Br)c2ccc(Br)cc2)cc1Br.
What is the InChIKey of 2-bromo-4-[bromo-(4-bromophenyl)methyl]-1-methylbenzene?
The InChIKey is VKMUBUNEBKZWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br3/c1-9-2-3-11(8-13(9)16)14(17)10-4-6-12(15)7-5-10/h2-8,14H,1H3.
What are the key properties of 2-bromo-4-[bromo-(4-bromophenyl)methyl]-1-methylbenzene?
2-bromo-4-[bromo-(4-bromophenyl)methyl]-1-methylbenzene has a molecular weight of 418.95 g/mol, XLogP of 6.00, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[bromo-(4-bromophenyl)methyl]-1-methylbenzene is sourced from PubChem (CID 81476813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).