1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-4-bromobenzene

C17H17Br3 — CID 79453447

IUPAC1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-4-bromobenzene
SMILESBrCC(CBr)(Cc1ccccc1)Cc1ccc(Br)cc1
InChIInChI=1S/C17H17Br3/c18-12-17(13-19,10-14-4-2-1-3-5-14)11-15-6-8-16(20)9-7-15/h1-9H,10-13H2
InChIKeySQFCKZLLHTVMCF-UHFFFAOYSA-N
MW461.04 g/mol
LogP6.01
Rot. Bonds6

About 1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-4-bromobenzene

1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-4-bromobenzene (PubChem CID 79453447) has the molecular formula C17H17Br3 and a molecular weight of 461.04 g/mol. Its IUPAC name is 1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-4-bromobenzene.

Molecular Properties

Compound Name1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-4-bromobenzene
PubChem CID79453447
Molecular FormulaC17H17Br3
Molecular Weight461.04 g/mol
Exact Mass457.89
IUPAC Name1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-4-bromobenzene
SMILESBrCC(CBr)(Cc1ccccc1)Cc1ccc(Br)cc1
InChIInChI=1S/C17H17Br3/c18-12-17(13-19,10-14-4-2-1-3-5-14)11-15-6-8-16(20)9-7-15/h1-9H,10-13H2
InChIKeySQFCKZLLHTVMCF-UHFFFAOYSA-N
XLogP6.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.04
LogP ≤ 56.01
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

1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-4-methylbenzene
CID 79452764
1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-4-bromo-2-fluorobenzene
CID 79445536
1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-3-methylbenzene
CID 79453279
2-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-5-ethylthiophene
CID 79453193
4-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1-methylpyrazole
CID 79453870
5-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1,3-thiazole
CID 112645432
[2,2-bis(bromomethyl)-4-butoxybutyl]benzene
CID 79453191
4-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-2-methyl-1,3-thiazole
CID 79453787
1-tert-butyl-4-(2,2-dibenzyl-3-phenylpropyl)benzene
CID 101188647
1-bromo-4-[2-[[4-(diethoxymethyl)phenyl]methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)propyl]benzene
CID 21265685
(2,2-dibenzyl-3-phenylpropyl)phosphane;hydrochloride
CID 173073292
1-[2,2-bis(bromomethyl)butyl]-4-methylbenzene
CID 79455954

Frequently Asked Questions

What is the IUPAC name of 1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-4-bromobenzene?
The IUPAC name of 1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-4-bromobenzene (CID 79453447) is 1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-4-bromobenzene.
What is the SMILES notation for 1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-4-bromobenzene?
The canonical SMILES for 1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-4-bromobenzene is BrCC(CBr)(Cc1ccccc1)Cc1ccc(Br)cc1.
What is the InChIKey of 1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-4-bromobenzene?
The InChIKey is SQFCKZLLHTVMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br3/c18-12-17(13-19,10-14-4-2-1-3-5-14)11-15-6-8-16(20)9-7-15/h1-9H,10-13H2.
What are the key properties of 1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-4-bromobenzene?
1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-4-bromobenzene has a molecular weight of 461.04 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-4-bromobenzene is sourced from PubChem (CID 79453447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).