1-bromo-3-[1-bromo-2-(bromomethyl)-5-methoxypentan-2-yl]benzene

C13H17Br3O — CID 79455690

IUPAC1-bromo-3-[1-bromo-2-(bromomethyl)-5-methoxypentan-2-yl]benzene
SMILESCOCCCC(CBr)(CBr)c1cccc(Br)c1
InChIInChI=1S/C13H17Br3O/c1-17-7-3-6-13(9-14,10-15)11-4-2-5-12(16)8-11/h2,4-5,8H,3,6-7,9-10H2,1H3
InChIKeyIWWWSLAYXDWMHN-UHFFFAOYSA-N
MW428.99 g/mol
LogP4.90
Rot. Bonds7

About 1-bromo-3-[1-bromo-2-(bromomethyl)-5-methoxypentan-2-yl]benzene

1-bromo-3-[1-bromo-2-(bromomethyl)-5-methoxypentan-2-yl]benzene (PubChem CID 79455690) has the molecular formula C13H17Br3O and a molecular weight of 428.99 g/mol. Its IUPAC name is 1-bromo-3-[1-bromo-2-(bromomethyl)-5-methoxypentan-2-yl]benzene.

Molecular Properties

Compound Name1-bromo-3-[1-bromo-2-(bromomethyl)-5-methoxypentan-2-yl]benzene
PubChem CID79455690
Molecular FormulaC13H17Br3O
Molecular Weight428.99 g/mol
Exact Mass425.88
IUPAC Name1-bromo-3-[1-bromo-2-(bromomethyl)-5-methoxypentan-2-yl]benzene
SMILESCOCCCC(CBr)(CBr)c1cccc(Br)c1
InChIInChI=1S/C13H17Br3O/c1-17-7-3-6-13(9-14,10-15)11-4-2-5-12(16)8-11/h2,4-5,8H,3,6-7,9-10H2,1H3
InChIKeyIWWWSLAYXDWMHN-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-methoxypentan-2-yl]benzene
CID 79455927
1-[1-bromo-2-(bromomethyl)-4-(3-methoxypropoxy)butan-2-yl]-3-methylbenzene
CID 103185131
1-bromo-4-[1-bromo-2-(bromomethyl)-5-(2-methoxyethoxy)pentan-2-yl]benzene
CID 103415630
1-[1-bromo-2-(bromomethyl)-5-ethoxypentan-2-yl]-3-methylbenzene
CID 79455743
1-bromo-3-[1-bromo-2-(bromomethyl)-3-(4-ethylphenyl)propan-2-yl]benzene
CID 79444048
1-[1-bromo-2-(bromomethyl)hexan-2-yl]-3-methylbenzene
CID 79456306
5-[4-bromo-3-(bromomethyl)-3-(3-bromophenyl)butyl]-4-methyl-1,3-thiazole
CID 79456011
4-bromo-2-[3-bromo-2-(bromomethyl)-2-(3-bromophenyl)propyl]thiophene
CID 79455363
1-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]-3-chlorobenzene
CID 79446848
2-(3-bromophenyl)-1-methoxypropan-2-ol
CID 79566424
1-bromo-3-[1-bromo-2-(bromomethyl)-3-(4-fluorophenyl)propan-2-yl]benzene
CID 79456010
2-(3-bromophenyl)-2-(3,3-dimethylbutyl)propane-1,3-diol
CID 79448373

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[1-bromo-2-(bromomethyl)-5-methoxypentan-2-yl]benzene?
The IUPAC name of 1-bromo-3-[1-bromo-2-(bromomethyl)-5-methoxypentan-2-yl]benzene (CID 79455690) is 1-bromo-3-[1-bromo-2-(bromomethyl)-5-methoxypentan-2-yl]benzene.
What is the SMILES notation for 1-bromo-3-[1-bromo-2-(bromomethyl)-5-methoxypentan-2-yl]benzene?
The canonical SMILES for 1-bromo-3-[1-bromo-2-(bromomethyl)-5-methoxypentan-2-yl]benzene is COCCCC(CBr)(CBr)c1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-[1-bromo-2-(bromomethyl)-5-methoxypentan-2-yl]benzene?
The InChIKey is IWWWSLAYXDWMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br3O/c1-17-7-3-6-13(9-14,10-15)11-4-2-5-12(16)8-11/h2,4-5,8H,3,6-7,9-10H2,1H3.
What are the key properties of 1-bromo-3-[1-bromo-2-(bromomethyl)-5-methoxypentan-2-yl]benzene?
1-bromo-3-[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-3-[1-bromo-2-(bromomethyl)-5-methoxypentan-2-yl]benzene is sourced from PubChem (CID 79455690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).