1-bromo-2-(1-bromo-6-methoxyhexan-2-yl)benzene

C13H18Br2O — CID 104650740

IUPAC1-bromo-2-(1-bromo-6-methoxyhexan-2-yl)benzene
SMILESCOCCCCC(CBr)c1ccccc1Br
InChIInChI=1S/C13H18Br2O/c1-16-9-5-4-6-11(10-14)12-7-2-3-8-13(12)15/h2-3,7-8,11H,4-6,9-10H2,1H3
InChIKeyKEYUBVJLCKYGTJ-UHFFFAOYSA-N
MW350.09 g/mol
LogP4.74
Rot. Bonds7

About 1-bromo-2-(1-bromo-6-methoxyhexan-2-yl)benzene

1-bromo-2-(1-bromo-6-methoxyhexan-2-yl)benzene (PubChem CID 104650740) has the molecular formula C13H18Br2O and a molecular weight of 350.09 g/mol. Its IUPAC name is 1-bromo-2-(1-bromo-6-methoxyhexan-2-yl)benzene.

Molecular Properties

Compound Name1-bromo-2-(1-bromo-6-methoxyhexan-2-yl)benzene
PubChem CID104650740
Molecular FormulaC13H18Br2O
Molecular Weight350.09 g/mol
Exact Mass347.97
IUPAC Name1-bromo-2-(1-bromo-6-methoxyhexan-2-yl)benzene
SMILESCOCCCCC(CBr)c1ccccc1Br
InChIInChI=1S/C13H18Br2O/c1-16-9-5-4-6-11(10-14)12-7-2-3-8-13(12)15/h2-3,7-8,11H,4-6,9-10H2,1H3
InChIKeyKEYUBVJLCKYGTJ-UHFFFAOYSA-N
XLogP4.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.09
LogP ≤ 54.74
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-(1-bromo-6-methoxyhexan-2-yl)-2-methylbenzene
CID 104650718
1-bromo-2-(1-bromooctan-2-yl)benzene
CID 79454494
1-(1-bromo-5-methoxypentan-2-yl)-2-methylbenzene
CID 79418534
2-(2-bromophenyl)-6-methoxy-N-propylhexan-1-amine
CID 104649517
1-bromo-4-(1-bromo-6-methoxyhexan-2-yl)benzene
CID 104650728
2-(2-bromophenyl)-4-(3-methoxypropoxy)-N-methylbutan-1-amine
CID 103183720
2-(2-bromophenyl)-4-[2-(2-methoxyethoxy)ethoxy]-N-methylbutan-1-amine
CID 104566805
2-(2-fluorophenyl)-6-methoxyhexan-1-amine
CID 104649507
[2-(bromomethyl)-6-methoxyhexyl]benzene
CID 104650695
1-(2-bromophenyl)-N-ethyl-N'-(3-methoxypropyl)-N'-methylpropane-1,3-diamine
CID 63009011
1-(2-bromophenyl)-N'-(2-methoxyethyl)-N'-methylpropane-1,3-diamine
CID 62625043
[1-bromo-5-(2-methoxyethoxy)pentan-2-yl]benzene
CID 103415412

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(1-bromo-6-methoxyhexan-2-yl)benzene?
The IUPAC name of 1-bromo-2-(1-bromo-6-methoxyhexan-2-yl)benzene (CID 104650740) is 1-bromo-2-(1-bromo-6-methoxyhexan-2-yl)benzene.
What is the SMILES notation for 1-bromo-2-(1-bromo-6-methoxyhexan-2-yl)benzene?
The canonical SMILES for 1-bromo-2-(1-bromo-6-methoxyhexan-2-yl)benzene is COCCCCC(CBr)c1ccccc1Br.
What is the InChIKey of 1-bromo-2-(1-bromo-6-methoxyhexan-2-yl)benzene?
The InChIKey is KEYUBVJLCKYGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2O/c1-16-9-5-4-6-11(10-14)12-7-2-3-8-13(12)15/h2-3,7-8,11H,4-6,9-10H2,1H3.
What are the key properties of 1-bromo-2-(1-bromo-6-methoxyhexan-2-yl)benzene?
1-bromo-2-(1-bromo-6-methoxyhexan-2-yl)benzene has a molecular weight of 350.09 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(1-bromo-6-methoxyhexan-2-yl)benzene is sourced from PubChem (CID 104650740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).