1,3,5-tris(2-bromoethyl)-2,4,6-trimethylbenzene

C15H21Br3 — CID 87214432

IUPAC1,3,5-tris(2-bromoethyl)-2,4,6-trimethylbenzene
SMILESCc1c(CCBr)c(C)c(CCBr)c(C)c1CCBr
InChIInChI=1S/C15H21Br3/c1-10-13(4-7-16)11(2)15(6-9-18)12(3)14(10)5-8-17/h4-9H2,1-3H3
InChIKeyMQQPWPCJRYKCMO-UHFFFAOYSA-N
MW441.05 g/mol
LogP5.42
Rot. Bonds6

About 1,3,5-tris(2-bromoethyl)-2,4,6-trimethylbenzene

1,3,5-tris(2-bromoethyl)-2,4,6-trimethylbenzene (PubChem CID 87214432) has the molecular formula C15H21Br3 and a molecular weight of 441.05 g/mol. Its IUPAC name is 1,3,5-tris(2-bromoethyl)-2,4,6-trimethylbenzene.

Molecular Properties

Compound Name1,3,5-tris(2-bromoethyl)-2,4,6-trimethylbenzene
PubChem CID87214432
Molecular FormulaC15H21Br3
Molecular Weight441.05 g/mol
Exact Mass437.92
IUPAC Name1,3,5-tris(2-bromoethyl)-2,4,6-trimethylbenzene
SMILESCc1c(CCBr)c(C)c(CCBr)c(C)c1CCBr
InChIInChI=1S/C15H21Br3/c1-10-13(4-7-16)11(2)15(6-9-18)12(3)14(10)5-8-17/h4-9H2,1-3H3
InChIKeyMQQPWPCJRYKCMO-UHFFFAOYSA-N
XLogP5.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.05
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1,3,5-tris(2-bromoethyl)-2,4,6-trimethylbenzene?
The IUPAC name of 1,3,5-tris(2-bromoethyl)-2,4,6-trimethylbenzene (CID 87214432) is 1,3,5-tris(2-bromoethyl)-2,4,6-trimethylbenzene.
What is the SMILES notation for 1,3,5-tris(2-bromoethyl)-2,4,6-trimethylbenzene?
The canonical SMILES for 1,3,5-tris(2-bromoethyl)-2,4,6-trimethylbenzene is Cc1c(CCBr)c(C)c(CCBr)c(C)c1CCBr.
What is the InChIKey of 1,3,5-tris(2-bromoethyl)-2,4,6-trimethylbenzene?
The InChIKey is MQQPWPCJRYKCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Br3/c1-10-13(4-7-16)11(2)15(6-9-18)12(3)14(10)5-8-17/h4-9H2,1-3H3.
What are the key properties of 1,3,5-tris(2-bromoethyl)-2,4,6-trimethylbenzene?
1,3,5-tris(2-bromoethyl)-2,4,6-trimethylbenzene has a molecular weight of 441.05 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(2-bromoethyl)-2,4,6-trimethylbenzene is sourced from PubChem (CID 87214432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).