1-bromo-2-tert-butyl-4,5-dimethylbenzene

C12H17Br — CID 23588940

IUPAC1-bromo-2-tert-butyl-4,5-dimethylbenzene
SMILESCc1cc(Br)c(C(C)(C)C)cc1C
InChIInChI=1S/C12H17Br/c1-8-6-10(12(3,4)5)11(13)7-9(8)2/h6-7H,1-5H3
InChIKeyREFXBAJSJLVJKS-UHFFFAOYSA-N
MW241.17 g/mol
LogP4.36
Rot. Bonds

About 1-bromo-2-tert-butyl-4,5-dimethylbenzene

1-bromo-2-tert-butyl-4,5-dimethylbenzene (PubChem CID 23588940) has the molecular formula C12H17Br and a molecular weight of 241.17 g/mol. Its IUPAC name is 1-bromo-2-tert-butyl-4,5-dimethylbenzene.

Molecular Properties

Compound Name1-bromo-2-tert-butyl-4,5-dimethylbenzene
PubChem CID23588940
Molecular FormulaC12H17Br
Molecular Weight241.17 g/mol
Exact Mass240.05
IUPAC Name1-bromo-2-tert-butyl-4,5-dimethylbenzene
SMILESCc1cc(Br)c(C(C)(C)C)cc1C
InChIInChI=1S/C12H17Br/c1-8-6-10(12(3,4)5)11(13)7-9(8)2/h6-7H,1-5H3
InChIKeyREFXBAJSJLVJKS-UHFFFAOYSA-N
XLogP4.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.17
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-tert-butyl-4,5-dimethylbenzene?
The IUPAC name of 1-bromo-2-tert-butyl-4,5-dimethylbenzene (CID 23588940) is 1-bromo-2-tert-butyl-4,5-dimethylbenzene.
What is the SMILES notation for 1-bromo-2-tert-butyl-4,5-dimethylbenzene?
The canonical SMILES for 1-bromo-2-tert-butyl-4,5-dimethylbenzene is Cc1cc(Br)c(C(C)(C)C)cc1C.
What is the InChIKey of 1-bromo-2-tert-butyl-4,5-dimethylbenzene?
The InChIKey is REFXBAJSJLVJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br/c1-8-6-10(12(3,4)5)11(13)7-9(8)2/h6-7H,1-5H3.
What are the key properties of 1-bromo-2-tert-butyl-4,5-dimethylbenzene?
1-bromo-2-tert-butyl-4,5-dimethylbenzene has a molecular weight of 241.17 g/mol, XLogP of 4.36, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-tert-butyl-4,5-dimethylbenzene is sourced from PubChem (CID 23588940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).