1-bromo-4-[2-(bromomethyl)hexyl]benzene

C13H18Br2 — CID 66040689

IUPAC1-bromo-4-[2-(bromomethyl)hexyl]benzene
SMILESCCCCC(CBr)Cc1ccc(Br)cc1
InChIInChI=1S/C13H18Br2/c1-2-3-4-12(10-14)9-11-5-7-13(15)8-6-11/h5-8,12H,2-4,9-10H2,1H3
InChIKeyKBWITCQWVWUSSQ-UHFFFAOYSA-N
MW334.09 g/mol
LogP5.19
Rot. Bonds6

About 1-bromo-4-[2-(bromomethyl)hexyl]benzene

1-bromo-4-[2-(bromomethyl)hexyl]benzene (PubChem CID 66040689) has the molecular formula C13H18Br2 and a molecular weight of 334.09 g/mol. Its IUPAC name is 1-bromo-4-[2-(bromomethyl)hexyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[2-(bromomethyl)hexyl]benzene
PubChem CID66040689
Molecular FormulaC13H18Br2
Molecular Weight334.09 g/mol
Exact Mass331.98
IUPAC Name1-bromo-4-[2-(bromomethyl)hexyl]benzene
SMILESCCCCC(CBr)Cc1ccc(Br)cc1
InChIInChI=1S/C13H18Br2/c1-2-3-4-12(10-14)9-11-5-7-13(15)8-6-11/h5-8,12H,2-4,9-10H2,1H3
InChIKeyKBWITCQWVWUSSQ-UHFFFAOYSA-N
XLogP5.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.09
LogP ≤ 55.19
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-4-[2-(bromomethyl)decyl]benzene
CID 66042495
2-[(4-bromophenyl)methyl]hexan-1-ol
CID 66059467
1-[2-(bromomethyl)octyl]-4-methylbenzene
CID 66042675
2-[(4-bromophenyl)methyl]-N-propan-2-ylhexan-1-amine
CID 63522974
2-[(4-bromophenyl)methyl]tridecane-1-thiol;hydrochloride
CID 173007185
1-[2-(bromomethyl)undecyl]-4-methoxybenzene
CID 66041899
2-[(4-bromophenyl)methyl]-N-methylundecan-1-amine
CID 63521360
1-bromo-4-[2-(bromomethyl)-4-(2-methoxyethoxy)butyl]benzene
CID 66042497
2-[(4-bromophenyl)methyl]pentan-1-amine
CID 62505880
4-[2-(bromomethyl)-3-(4-bromophenyl)propyl]-1,2-dimethylbenzene
CID 66041895
2-[(4-bromophenyl)methyl]-N-(2-methoxyethyl)heptan-1-amine
CID 63503519
1,2,3,4,5,6-hexakis[4-(2-ethylhexyl)phenyl]benzene
CID 131637875

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[2-(bromomethyl)hexyl]benzene?
The IUPAC name of 1-bromo-4-[2-(bromomethyl)hexyl]benzene (CID 66040689) is 1-bromo-4-[2-(bromomethyl)hexyl]benzene.
What is the SMILES notation for 1-bromo-4-[2-(bromomethyl)hexyl]benzene?
The canonical SMILES for 1-bromo-4-[2-(bromomethyl)hexyl]benzene is CCCCC(CBr)Cc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[2-(bromomethyl)hexyl]benzene?
The InChIKey is KBWITCQWVWUSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2/c1-2-3-4-12(10-14)9-11-5-7-13(15)8-6-11/h5-8,12H,2-4,9-10H2,1H3.
What are the key properties of 1-bromo-4-[2-(bromomethyl)hexyl]benzene?
1-bromo-4-[2-(bromomethyl)hexyl]benzene has a molecular weight of 334.09 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[2-(bromomethyl)hexyl]benzene is sourced from PubChem (CID 66040689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).