1-chloro-2-(4-chloro-2-methylbutan-2-yl)-4,5-dimethylbenzene

C13H18Cl2 — CID 115485114

IUPAC1-chloro-2-(4-chloro-2-methylbutan-2-yl)-4,5-dimethylbenzene
SMILESCc1cc(Cl)c(C(C)(C)CCCl)cc1C
InChIInChI=1S/C13H18Cl2/c1-9-7-11(12(15)8-10(9)2)13(3,4)5-6-14/h7-8H,5-6H2,1-4H3
InChIKeyDPJGQCZDMPVDTH-UHFFFAOYSA-N
MW245.19 g/mol
LogP4.86
Rot. Bonds3

About 1-chloro-2-(4-chloro-2-methylbutan-2-yl)-4,5-dimethylbenzene

1-chloro-2-(4-chloro-2-methylbutan-2-yl)-4,5-dimethylbenzene (PubChem CID 115485114) has the molecular formula C13H18Cl2 and a molecular weight of 245.19 g/mol. Its IUPAC name is 1-chloro-2-(4-chloro-2-methylbutan-2-yl)-4,5-dimethylbenzene.

Molecular Properties

Compound Name1-chloro-2-(4-chloro-2-methylbutan-2-yl)-4,5-dimethylbenzene
PubChem CID115485114
Molecular FormulaC13H18Cl2
Molecular Weight245.19 g/mol
Exact Mass244.08
IUPAC Name1-chloro-2-(4-chloro-2-methylbutan-2-yl)-4,5-dimethylbenzene
SMILESCc1cc(Cl)c(C(C)(C)CCCl)cc1C
InChIInChI=1S/C13H18Cl2/c1-9-7-11(12(15)8-10(9)2)13(3,4)5-6-14/h7-8H,5-6H2,1-4H3
InChIKeyDPJGQCZDMPVDTH-UHFFFAOYSA-N
XLogP4.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.19
LogP ≤ 54.86
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-chloro-2-(4-chloro-2-methylbutan-2-yl)-4,5-dimethylbenzene?
The IUPAC name of 1-chloro-2-(4-chloro-2-methylbutan-2-yl)-4,5-dimethylbenzene (CID 115485114) is 1-chloro-2-(4-chloro-2-methylbutan-2-yl)-4,5-dimethylbenzene.
What is the SMILES notation for 1-chloro-2-(4-chloro-2-methylbutan-2-yl)-4,5-dimethylbenzene?
The canonical SMILES for 1-chloro-2-(4-chloro-2-methylbutan-2-yl)-4,5-dimethylbenzene is Cc1cc(Cl)c(C(C)(C)CCCl)cc1C.
What is the InChIKey of 1-chloro-2-(4-chloro-2-methylbutan-2-yl)-4,5-dimethylbenzene?
The InChIKey is DPJGQCZDMPVDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2/c1-9-7-11(12(15)8-10(9)2)13(3,4)5-6-14/h7-8H,5-6H2,1-4H3.
What are the key properties of 1-chloro-2-(4-chloro-2-methylbutan-2-yl)-4,5-dimethylbenzene?
1-chloro-2-(4-chloro-2-methylbutan-2-yl)-4,5-dimethylbenzene has a molecular weight of 245.19 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(4-chloro-2-methylbutan-2-yl)-4,5-dimethylbenzene is sourced from PubChem (CID 115485114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).