1,1,4-tribromobutoxybenzene

C10H11Br3O — CID 141137005

IUPAC1,1,4-tribromobutoxybenzene
SMILESBrCCCC(Br)(Br)Oc1ccccc1
InChIInChI=1S/C10H11Br3O/c11-8-4-7-10(12,13)14-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyAPIYCSFCVSCVQQ-UHFFFAOYSA-N
MW386.91 g/mol
LogP4.68
Rot. Bonds5

About 1,1,4-tribromobutoxybenzene

1,1,4-tribromobutoxybenzene (PubChem CID 141137005) has the molecular formula C10H11Br3O and a molecular weight of 386.91 g/mol. Its IUPAC name is 1,1,4-tribromobutoxybenzene.

Molecular Properties

Compound Name1,1,4-tribromobutoxybenzene
PubChem CID141137005
Molecular FormulaC10H11Br3O
Molecular Weight386.91 g/mol
Exact Mass383.84
IUPAC Name1,1,4-tribromobutoxybenzene
SMILESBrCCCC(Br)(Br)Oc1ccccc1
InChIInChI=1S/C10H11Br3O/c11-8-4-7-10(12,13)14-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyAPIYCSFCVSCVQQ-UHFFFAOYSA-N
XLogP4.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.91
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,4-tribromobutoxybenzene?
The IUPAC name of 1,1,4-tribromobutoxybenzene (CID 141137005) is 1,1,4-tribromobutoxybenzene.
What is the SMILES notation for 1,1,4-tribromobutoxybenzene?
The canonical SMILES for 1,1,4-tribromobutoxybenzene is BrCCCC(Br)(Br)Oc1ccccc1.
What is the InChIKey of 1,1,4-tribromobutoxybenzene?
The InChIKey is APIYCSFCVSCVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Br3O/c11-8-4-7-10(12,13)14-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2.
What are the key properties of 1,1,4-tribromobutoxybenzene?
1,1,4-tribromobutoxybenzene has a molecular weight of 386.91 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4-tribromobutoxybenzene is sourced from PubChem (CID 141137005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).