1-bromo-3-[2-(chloromethyl)-2-methylbutyl]benzene

C12H16BrCl — CID 66036761

IUPAC1-bromo-3-[2-(chloromethyl)-2-methylbutyl]benzene
SMILESCCC(C)(CCl)Cc1cccc(Br)c1
InChIInChI=1S/C12H16BrCl/c1-3-12(2,9-14)8-10-5-4-6-11(13)7-10/h4-7H,3,8-9H2,1-2H3
InChIKeyVYUJTRITPAJNAU-UHFFFAOYSA-N
MW275.62 g/mol
LogP4.65
Rot. Bonds4

About 1-bromo-3-[2-(chloromethyl)-2-methylbutyl]benzene

1-bromo-3-[2-(chloromethyl)-2-methylbutyl]benzene (PubChem CID 66036761) has the molecular formula C12H16BrCl and a molecular weight of 275.62 g/mol. Its IUPAC name is 1-bromo-3-[2-(chloromethyl)-2-methylbutyl]benzene.

Molecular Properties

Compound Name1-bromo-3-[2-(chloromethyl)-2-methylbutyl]benzene
PubChem CID66036761
Molecular FormulaC12H16BrCl
Molecular Weight275.62 g/mol
Exact Mass274.01
IUPAC Name1-bromo-3-[2-(chloromethyl)-2-methylbutyl]benzene
SMILESCCC(C)(CCl)Cc1cccc(Br)c1
InChIInChI=1S/C12H16BrCl/c1-3-12(2,9-14)8-10-5-4-6-11(13)7-10/h4-7H,3,8-9H2,1-2H3
InChIKeyVYUJTRITPAJNAU-UHFFFAOYSA-N
XLogP4.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.62
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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3-[(3-bromophenyl)methyl]pentan-3-ol
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1-chloro-4-[2-(chloromethyl)-2-methylbutyl]benzene
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1-bromo-3-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]benzene
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1-bromo-3-ethylbenzene;ethane
CID 143778556
1-bromo-3-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]benzene
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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[2-(chloromethyl)-2-methylbutyl]benzene?
The IUPAC name of 1-bromo-3-[2-(chloromethyl)-2-methylbutyl]benzene (CID 66036761) is 1-bromo-3-[2-(chloromethyl)-2-methylbutyl]benzene.
What is the SMILES notation for 1-bromo-3-[2-(chloromethyl)-2-methylbutyl]benzene?
The canonical SMILES for 1-bromo-3-[2-(chloromethyl)-2-methylbutyl]benzene is CCC(C)(CCl)Cc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-[2-(chloromethyl)-2-methylbutyl]benzene?
The InChIKey is VYUJTRITPAJNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrCl/c1-3-12(2,9-14)8-10-5-4-6-11(13)7-10/h4-7H,3,8-9H2,1-2H3.
What are the key properties of 1-bromo-3-[2-(chloromethyl)-2-methylbutyl]benzene?
1-bromo-3-[2-(chloromethyl)-2-methylbutyl]benzene has a molecular weight of 275.62 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[2-(chloromethyl)-2-methylbutyl]benzene is sourced from PubChem (CID 66036761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).