1-bromo-4-[1-bromo-2-(bromomethyl)-5-methoxypentan-2-yl]benzene

C13H17Br3O — CID 79455927

IUPAC1-bromo-4-[1-bromo-2-(bromomethyl)-5-methoxypentan-2-yl]benzene
SMILESCOCCCC(CBr)(CBr)c1ccc(Br)cc1
InChIInChI=1S/C13H17Br3O/c1-17-8-2-7-13(9-14,10-15)11-3-5-12(16)6-4-11/h3-6H,2,7-10H2,1H3
InChIKeyHYEBKUJWRWJRDV-UHFFFAOYSA-N
MW428.99 g/mol
LogP4.90
Rot. Bonds7

About 1-bromo-4-[1-bromo-2-(bromomethyl)-5-methoxypentan-2-yl]benzene

1-bromo-4-[1-bromo-2-(bromomethyl)-5-methoxypentan-2-yl]benzene (PubChem CID 79455927) has the molecular formula C13H17Br3O and a molecular weight of 428.99 g/mol. Its IUPAC name is 1-bromo-4-[1-bromo-2-(bromomethyl)-5-methoxypentan-2-yl]benzene.

Molecular Properties

Compound Name1-bromo-4-[1-bromo-2-(bromomethyl)-5-methoxypentan-2-yl]benzene
PubChem CID79455927
Molecular FormulaC13H17Br3O
Molecular Weight428.99 g/mol
Exact Mass425.88
IUPAC Name1-bromo-4-[1-bromo-2-(bromomethyl)-5-methoxypentan-2-yl]benzene
SMILESCOCCCC(CBr)(CBr)c1ccc(Br)cc1
InChIInChI=1S/C13H17Br3O/c1-17-8-2-7-13(9-14,10-15)11-3-5-12(16)6-4-11/h3-6H,2,7-10H2,1H3
InChIKeyHYEBKUJWRWJRDV-UHFFFAOYSA-N
XLogP4.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.99
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-[1-bromo-2-(bromomethyl)-5-(2-methoxyethoxy)pentan-2-yl]benzene
CID 103415630
1-bromo-3-[1-bromo-2-(bromomethyl)-5-methoxypentan-2-yl]benzene
CID 79455690
1-[1-bromo-2-(bromomethyl)-4-(2-methoxyethoxy)butan-2-yl]-4-fluorobenzene
CID 79455898
1-[1-chloro-2-(chloromethyl)-5-methoxypentan-2-yl]-4-methylbenzene
CID 79448262
1-[1-bromo-2-(bromomethyl)-4-(3-methoxypropoxy)butan-2-yl]-3-methylbenzene
CID 103185131
2-(4-bromophenyl)-2-hydroxy-4-methoxybutanoic acid
CID 15078605
1-[1-bromo-2-(bromomethyl)-4-butoxybutan-2-yl]-4-chlorobenzene
CID 79455888
1-[1-bromo-2-(bromomethyl)heptan-2-yl]-4-methylbenzene
CID 79455568
1-bromo-4-[1-chloro-2-(chloromethyl)heptan-2-yl]benzene
CID 79453081
1-bromo-2-(bromomethyl)-5-methoxy-2-methylpentane
CID 79453623
1-bromo-4-[1-chloro-2-(chloromethyl)nonan-2-yl]benzene
CID 79453845
1-bromo-4-[1-chloro-2-(chloromethyl)decan-2-yl]benzene
CID 79453166

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[1-bromo-2-(bromomethyl)-5-methoxypentan-2-yl]benzene?
The IUPAC name of 1-bromo-4-[1-bromo-2-(bromomethyl)-5-methoxypentan-2-yl]benzene (CID 79455927) is 1-bromo-4-[1-bromo-2-(bromomethyl)-5-methoxypentan-2-yl]benzene.
What is the SMILES notation for 1-bromo-4-[1-bromo-2-(bromomethyl)-5-methoxypentan-2-yl]benzene?
The canonical SMILES for 1-bromo-4-[1-bromo-2-(bromomethyl)-5-methoxypentan-2-yl]benzene is COCCCC(CBr)(CBr)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[1-bromo-2-(bromomethyl)-5-methoxypentan-2-yl]benzene?
The InChIKey is HYEBKUJWRWJRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br3O/c1-17-8-2-7-13(9-14,10-15)11-3-5-12(16)6-4-11/h3-6H,2,7-10H2,1H3.
What are the key properties of 1-bromo-4-[1-bromo-2-(bromomethyl)-5-methoxypentan-2-yl]benzene?
1-bromo-4-[1-bromo-2-(bromomethyl)-5-methoxypentan-2-yl]benzene has a molecular weight of 428.99 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[1-bromo-2-(bromomethyl)-5-methoxypentan-2-yl]benzene is sourced from PubChem (CID 79455927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).