1-bromo-4-(2-bromo-4,5,5-trimethylhexyl)benzene

C15H22Br2 — CID 63834724

IUPAC1-bromo-4-(2-bromo-4,5,5-trimethylhexyl)benzene
SMILESCC(CC(Br)Cc1ccc(Br)cc1)C(C)(C)C
InChIInChI=1S/C15H22Br2/c1-11(15(2,3)4)9-14(17)10-12-5-7-13(16)8-6-12/h5-8,11,14H,9-10H2,1-4H3
InChIKeyQBYQKPDGLJGYSR-UHFFFAOYSA-N
MW362.15 g/mol
LogP5.83
Rot. Bonds4

About 1-bromo-4-(2-bromo-4,5,5-trimethylhexyl)benzene

1-bromo-4-(2-bromo-4,5,5-trimethylhexyl)benzene (PubChem CID 63834724) has the molecular formula C15H22Br2 and a molecular weight of 362.15 g/mol. Its IUPAC name is 1-bromo-4-(2-bromo-4,5,5-trimethylhexyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(2-bromo-4,5,5-trimethylhexyl)benzene
PubChem CID63834724
Molecular FormulaC15H22Br2
Molecular Weight362.15 g/mol
Exact Mass360.01
IUPAC Name1-bromo-4-(2-bromo-4,5,5-trimethylhexyl)benzene
SMILESCC(CC(Br)Cc1ccc(Br)cc1)C(C)(C)C
InChIInChI=1S/C15H22Br2/c1-11(15(2,3)4)9-14(17)10-12-5-7-13(16)8-6-12/h5-8,11,14H,9-10H2,1-4H3
InChIKeyQBYQKPDGLJGYSR-UHFFFAOYSA-N
XLogP5.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.15
LogP ≤ 55.83
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-bromo-4,5,5-trimethylhexyl)-4-methoxybenzene
CID 63834726
4-(2-bromo-4,5,5-trimethylhexyl)-1,2-dimethoxybenzene
CID 63834565
1-bromo-4-(2-bromopropyl)benzene
CID 63017795
1-(4-bromophenyl)-3,3-dimethylbutan-2-ol
CID 60798446
1-tert-butyl-4-(2,4,5,5-tetramethylhexyl)benzene
CID 57303246
1-bromo-4-[1-(4-bromophenyl)propan-2-yl]benzene
CID 11221951
2-(2-bromo-4,5,5-trimethylhexyl)-1-chloro-3-fluorobenzene
CID 63834399
(2R)-3-(4-bromophenyl)-2-methylpropan-1-amine
CID 94460671
1-(4-bromophenyl)-N,4-dimethylhexan-2-amine
CID 62602616
1-bromo-4-(2,2-dimethoxyethyl)benzene
CID 11550515
1-bromo-4-(3-bromo-2-methyl-3-phenylpropyl)benzene
CID 113460202
5-bromo-2,2,3-trimethylhexane
CID 64719255

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(2-bromo-4,5,5-trimethylhexyl)benzene?
The IUPAC name of 1-bromo-4-(2-bromo-4,5,5-trimethylhexyl)benzene (CID 63834724) is 1-bromo-4-(2-bromo-4,5,5-trimethylhexyl)benzene.
What is the SMILES notation for 1-bromo-4-(2-bromo-4,5,5-trimethylhexyl)benzene?
The canonical SMILES for 1-bromo-4-(2-bromo-4,5,5-trimethylhexyl)benzene is CC(CC(Br)Cc1ccc(Br)cc1)C(C)(C)C.
What is the InChIKey of 1-bromo-4-(2-bromo-4,5,5-trimethylhexyl)benzene?
The InChIKey is QBYQKPDGLJGYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Br2/c1-11(15(2,3)4)9-14(17)10-12-5-7-13(16)8-6-12/h5-8,11,14H,9-10H2,1-4H3.
What are the key properties of 1-bromo-4-(2-bromo-4,5,5-trimethylhexyl)benzene?
1-bromo-4-(2-bromo-4,5,5-trimethylhexyl)benzene has a molecular weight of 362.15 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(2-bromo-4,5,5-trimethylhexyl)benzene is sourced from PubChem (CID 63834724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).