1,3,5-tris(chloromethyl)-2,4-dimethylbenzene

C11H13Cl3 — CID 4130329

IUPAC1,3,5-tris(chloromethyl)-2,4-dimethylbenzene
SMILESCc1c(CCl)cc(CCl)c(C)c1CCl
InChIInChI=1S/C11H13Cl3/c1-7-9(4-12)3-10(5-13)8(2)11(7)6-14/h3H,4-6H2,1-2H3
InChIKeyZWXFQYBSJMBRNK-UHFFFAOYSA-N
MW251.58 g/mol
LogP4.52
Rot. Bonds3

About 1,3,5-tris(chloromethyl)-2,4-dimethylbenzene

1,3,5-tris(chloromethyl)-2,4-dimethylbenzene (PubChem CID 4130329) has the molecular formula C11H13Cl3 and a molecular weight of 251.58 g/mol. Its IUPAC name is 1,3,5-tris(chloromethyl)-2,4-dimethylbenzene.

Molecular Properties

Compound Name1,3,5-tris(chloromethyl)-2,4-dimethylbenzene
PubChem CID4130329
Molecular FormulaC11H13Cl3
Molecular Weight251.58 g/mol
Exact Mass250.01
IUPAC Name1,3,5-tris(chloromethyl)-2,4-dimethylbenzene
SMILESCc1c(CCl)cc(CCl)c(C)c1CCl
InChIInChI=1S/C11H13Cl3/c1-7-9(4-12)3-10(5-13)8(2)11(7)6-14/h3H,4-6H2,1-2H3
InChIKeyZWXFQYBSJMBRNK-UHFFFAOYSA-N
XLogP4.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.58
LogP ≤ 54.52
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(chloromethyl)-2,4-dimethylbenzene?
The IUPAC name of 1,3,5-tris(chloromethyl)-2,4-dimethylbenzene (CID 4130329) is 1,3,5-tris(chloromethyl)-2,4-dimethylbenzene.
What is the SMILES notation for 1,3,5-tris(chloromethyl)-2,4-dimethylbenzene?
The canonical SMILES for 1,3,5-tris(chloromethyl)-2,4-dimethylbenzene is Cc1c(CCl)cc(CCl)c(C)c1CCl.
What is the InChIKey of 1,3,5-tris(chloromethyl)-2,4-dimethylbenzene?
The InChIKey is ZWXFQYBSJMBRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl3/c1-7-9(4-12)3-10(5-13)8(2)11(7)6-14/h3H,4-6H2,1-2H3.
What are the key properties of 1,3,5-tris(chloromethyl)-2,4-dimethylbenzene?
1,3,5-tris(chloromethyl)-2,4-dimethylbenzene has a molecular weight of 251.58 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(chloromethyl)-2,4-dimethylbenzene is sourced from PubChem (CID 4130329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).