4-[2,2-bis(bromomethyl)-3-methylbutyl]-1,2-dimethylbenzene

C15H22Br2 — CID 79456026

IUPAC4-[2,2-bis(bromomethyl)-3-methylbutyl]-1,2-dimethylbenzene
SMILESCc1ccc(CC(CBr)(CBr)C(C)C)cc1C
InChIInChI=1S/C15H22Br2/c1-11(2)15(9-16,10-17)8-14-6-5-12(3)13(4)7-14/h5-7,11H,8-10H2,1-4H3
InChIKeyTVQTWXMZMZVAOS-UHFFFAOYSA-N
MW362.15 g/mol
LogP5.28
Rot. Bonds5

About 4-[2,2-bis(bromomethyl)-3-methylbutyl]-1,2-dimethylbenzene

4-[2,2-bis(bromomethyl)-3-methylbutyl]-1,2-dimethylbenzene (PubChem CID 79456026) has the molecular formula C15H22Br2 and a molecular weight of 362.15 g/mol. Its IUPAC name is 4-[2,2-bis(bromomethyl)-3-methylbutyl]-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-[2,2-bis(bromomethyl)-3-methylbutyl]-1,2-dimethylbenzene
PubChem CID79456026
Molecular FormulaC15H22Br2
Molecular Weight362.15 g/mol
Exact Mass360.01
IUPAC Name4-[2,2-bis(bromomethyl)-3-methylbutyl]-1,2-dimethylbenzene
SMILESCc1ccc(CC(CBr)(CBr)C(C)C)cc1C
InChIInChI=1S/C15H22Br2/c1-11(2)15(9-16,10-17)8-14-6-5-12(3)13(4)7-14/h5-7,11H,8-10H2,1-4H3
InChIKeyTVQTWXMZMZVAOS-UHFFFAOYSA-N
XLogP5.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.15
LogP ≤ 55.28
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 4-[2,2-bis(bromomethyl)-3-methylbutyl]-1,2-dimethylbenzene?
The IUPAC name of 4-[2,2-bis(bromomethyl)-3-methylbutyl]-1,2-dimethylbenzene (CID 79456026) is 4-[2,2-bis(bromomethyl)-3-methylbutyl]-1,2-dimethylbenzene.
What is the SMILES notation for 4-[2,2-bis(bromomethyl)-3-methylbutyl]-1,2-dimethylbenzene?
The canonical SMILES for 4-[2,2-bis(bromomethyl)-3-methylbutyl]-1,2-dimethylbenzene is Cc1ccc(CC(CBr)(CBr)C(C)C)cc1C.
What is the InChIKey of 4-[2,2-bis(bromomethyl)-3-methylbutyl]-1,2-dimethylbenzene?
The InChIKey is TVQTWXMZMZVAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Br2/c1-11(2)15(9-16,10-17)8-14-6-5-12(3)13(4)7-14/h5-7,11H,8-10H2,1-4H3.
What are the key properties of 4-[2,2-bis(bromomethyl)-3-methylbutyl]-1,2-dimethylbenzene?
4-[2,2-bis(bromomethyl)-3-methylbutyl]-1,2-dimethylbenzene has a molecular weight of 362.15 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-bis(bromomethyl)-3-methylbutyl]-1,2-dimethylbenzene is sourced from PubChem (CID 79456026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).