1,2,3-tribromo-4-hexoxybenzene

C12H15Br3O — CID 19820105

IUPAC1,2,3-tribromo-4-hexoxybenzene
SMILESCCCCCCOc1ccc(Br)c(Br)c1Br
InChIInChI=1S/C12H15Br3O/c1-2-3-4-5-8-16-10-7-6-9(13)11(14)12(10)15/h6-7H,2-5,8H2,1H3
InChIKeyFDWBKUFSZUKJLO-UHFFFAOYSA-N
MW414.96 g/mol
LogP5.93
Rot. Bonds6

About 1,2,3-tribromo-4-hexoxybenzene

1,2,3-tribromo-4-hexoxybenzene (PubChem CID 19820105) has the molecular formula C12H15Br3O and a molecular weight of 414.96 g/mol. Its IUPAC name is 1,2,3-tribromo-4-hexoxybenzene.

Molecular Properties

Compound Name1,2,3-tribromo-4-hexoxybenzene
PubChem CID19820105
Molecular FormulaC12H15Br3O
Molecular Weight414.96 g/mol
Exact Mass411.87
IUPAC Name1,2,3-tribromo-4-hexoxybenzene
SMILESCCCCCCOc1ccc(Br)c(Br)c1Br
InChIInChI=1S/C12H15Br3O/c1-2-3-4-5-8-16-10-7-6-9(13)11(14)12(10)15/h6-7H,2-5,8H2,1H3
InChIKeyFDWBKUFSZUKJLO-UHFFFAOYSA-N
XLogP5.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.96
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1,2,3-tribromo-4-propoxybenzene
CID 70578874
1,2,3-tribromo-4-[2-(2,3-dibromo-4-nonylphenoxy)ethoxy]benzene
CID 67920198
2-bromo-3-(dibromomethyl)-1,4-dihexoxybenzene
CID 141472485
2,4-dibromo-1-heptoxybenzene
CID 101293515
2,4-dibromo-1-octoxybenzene
CID 101293529
1,2-dibromo-4,5-didecoxybenzene
CID 71339465
1-bromo-2-nonoxynaphthalene
CID 63529773
1,5-dibromo-2-hexoxy-6-methylnaphthalene
CID 70799714
4-bromo-3-heptoxyaniline
CID 103008551
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
1,4,5,8-tetrahexoxyanthracene
CID 101142141
1,4-dibromo-2,5-dihexoxybenzene;1,3,5-tribromobenzene
CID 161271933

Frequently Asked Questions

What is the IUPAC name of 1,2,3-tribromo-4-hexoxybenzene?
The IUPAC name of 1,2,3-tribromo-4-hexoxybenzene (CID 19820105) is 1,2,3-tribromo-4-hexoxybenzene.
What is the SMILES notation for 1,2,3-tribromo-4-hexoxybenzene?
The canonical SMILES for 1,2,3-tribromo-4-hexoxybenzene is CCCCCCOc1ccc(Br)c(Br)c1Br.
What is the InChIKey of 1,2,3-tribromo-4-hexoxybenzene?
The InChIKey is FDWBKUFSZUKJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br3O/c1-2-3-4-5-8-16-10-7-6-9(13)11(14)12(10)15/h6-7H,2-5,8H2,1H3.
What are the key properties of 1,2,3-tribromo-4-hexoxybenzene?
1,2,3-tribromo-4-hexoxybenzene has a molecular weight of 414.96 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tribromo-4-hexoxybenzene is sourced from PubChem (CID 19820105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).