1-bromo-2-(bromomethyl)-2,4-dimethylhexane

C9H18Br2 — CID 79453025

IUPAC1-bromo-2-(bromomethyl)-2,4-dimethylhexane
SMILESCCC(C)CC(C)(CBr)CBr
InChIInChI=1S/C9H18Br2/c1-4-8(2)5-9(3,6-10)7-11/h8H,4-7H2,1-3H3
InChIKeyQLTDIIJAFAWMIQ-UHFFFAOYSA-N
MW286.05 g/mol
LogP4.22
Rot. Bonds5

About 1-bromo-2-(bromomethyl)-2,4-dimethylhexane

1-bromo-2-(bromomethyl)-2,4-dimethylhexane (PubChem CID 79453025) has the molecular formula C9H18Br2 and a molecular weight of 286.05 g/mol. Its IUPAC name is 1-bromo-2-(bromomethyl)-2,4-dimethylhexane.

Molecular Properties

Compound Name1-bromo-2-(bromomethyl)-2,4-dimethylhexane
PubChem CID79453025
Molecular FormulaC9H18Br2
Molecular Weight286.05 g/mol
Exact Mass283.98
IUPAC Name1-bromo-2-(bromomethyl)-2,4-dimethylhexane
SMILESCCC(C)CC(C)(CBr)CBr
InChIInChI=1S/C9H18Br2/c1-4-8(2)5-9(3,6-10)7-11/h8H,4-7H2,1-3H3
InChIKeyQLTDIIJAFAWMIQ-UHFFFAOYSA-N
XLogP4.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.05
LogP ≤ 54.22
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-bromo-2-(bromomethyl)-2,4-dimethylheptane
CID 79453962
3-ethyl-3,5-dimethylheptane;methane
CID 167702557
(3S)-5-ethyl-3,5-dimethyloctane
CID 143713459
methane;2,2,4-trimethylhexane
CID 159659116
azane;2,2,4-trimethylhexane
CID 87634842
ethene;(3S)-5-ethyl-3,5-dimethyloctane;propane
CID 143713458
N,2-diethyl-2,4-dimethylhexan-1-amine
CID 62726078
ethane;3-methylpentane
CID 91147782
3-fluoro-3,5-dimethylheptane
CID 123257807
3-ethyl-3,4,4,6-tetramethyloctane
CID 57492408
2,2,4-trimethylhexan-1-ol
CID 14747424
1,1,1-trifluoro-3-methylpentane
CID 21020397

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(bromomethyl)-2,4-dimethylhexane?
The IUPAC name of 1-bromo-2-(bromomethyl)-2,4-dimethylhexane (CID 79453025) is 1-bromo-2-(bromomethyl)-2,4-dimethylhexane.
What is the SMILES notation for 1-bromo-2-(bromomethyl)-2,4-dimethylhexane?
The canonical SMILES for 1-bromo-2-(bromomethyl)-2,4-dimethylhexane is CCC(C)CC(C)(CBr)CBr.
What is the InChIKey of 1-bromo-2-(bromomethyl)-2,4-dimethylhexane?
The InChIKey is QLTDIIJAFAWMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18Br2/c1-4-8(2)5-9(3,6-10)7-11/h8H,4-7H2,1-3H3.
What are the key properties of 1-bromo-2-(bromomethyl)-2,4-dimethylhexane?
1-bromo-2-(bromomethyl)-2,4-dimethylhexane has a molecular weight of 286.05 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(bromomethyl)-2,4-dimethylhexane is sourced from PubChem (CID 79453025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).