1-bromo-2-[1-chloro-2-(chloromethyl)-5,5-dimethylhexan-2-yl]benzene

C15H21BrCl2 — CID 79453768

IUPAC1-bromo-2-[1-chloro-2-(chloromethyl)-5,5-dimethylhexan-2-yl]benzene
SMILESCC(C)(C)CCC(CCl)(CCl)c1ccccc1Br
InChIInChI=1S/C15H21BrCl2/c1-14(2,3)8-9-15(10-17,11-18)12-6-4-5-7-13(12)16/h4-7H,8-11H2,1-3H3
InChIKeyVKPXAKFBNCFOMP-UHFFFAOYSA-N
MW352.14 g/mol
LogP5.99
Rot. Bonds5

About 1-bromo-2-[1-chloro-2-(chloromethyl)-5,5-dimethylhexan-2-yl]benzene

1-bromo-2-[1-chloro-2-(chloromethyl)-5,5-dimethylhexan-2-yl]benzene (PubChem CID 79453768) has the molecular formula C15H21BrCl2 and a molecular weight of 352.14 g/mol. Its IUPAC name is 1-bromo-2-[1-chloro-2-(chloromethyl)-5,5-dimethylhexan-2-yl]benzene.

Molecular Properties

Compound Name1-bromo-2-[1-chloro-2-(chloromethyl)-5,5-dimethylhexan-2-yl]benzene
PubChem CID79453768
Molecular FormulaC15H21BrCl2
Molecular Weight352.14 g/mol
Exact Mass350.02
IUPAC Name1-bromo-2-[1-chloro-2-(chloromethyl)-5,5-dimethylhexan-2-yl]benzene
SMILESCC(C)(C)CCC(CCl)(CCl)c1ccccc1Br
InChIInChI=1S/C15H21BrCl2/c1-14(2,3)8-9-15(10-17,11-18)12-6-4-5-7-13(12)16/h4-7H,8-11H2,1-3H3
InChIKeyVKPXAKFBNCFOMP-UHFFFAOYSA-N
XLogP5.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.14
LogP ≤ 55.99
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

1-chloro-2-[1-chloro-2-(chloromethyl)-5,5-dimethylhexan-2-yl]benzene
CID 79453577
[2-(2-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-trimethylsilane
CID 106324314
1-bromo-2-[1-chloro-2-(chloromethyl)-4-propan-2-ylsulfonylbutan-2-yl]benzene
CID 106734891
1-bromo-2-[1-bromo-2-(bromomethyl)pentan-2-yl]benzene
CID 79455447
5-[2-(2-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-2-methyl-1,3-thiazole
CID 79453857
3-[2-(2-bromophenyl)-3-chloro-2-(chloromethyl)propyl]thiophene
CID 79453261
2-(2-bromophenyl)-N-(chloromethyl)-2-methylpropan-1-amine
CID 115263726
1-[2-(2-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-3-chloro-2-fluorobenzene
CID 102864007
1-bromo-2-(3,3-dimethylbutoxy)benzene
CID 63530273
2-(2-bromophenyl)-2-(2-propan-2-yloxyethyl)propane-1,3-diol
CID 79448106
1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-2-chlorobenzene
CID 106734877
1-chloro-2-[1-chloro-2-(chloromethyl)-5-ethylsulfonylpentan-2-yl]benzene
CID 79453920

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[1-chloro-2-(chloromethyl)-5,5-dimethylhexan-2-yl]benzene?
The IUPAC name of 1-bromo-2-[1-chloro-2-(chloromethyl)-5,5-dimethylhexan-2-yl]benzene (CID 79453768) is 1-bromo-2-[1-chloro-2-(chloromethyl)-5,5-dimethylhexan-2-yl]benzene.
What is the SMILES notation for 1-bromo-2-[1-chloro-2-(chloromethyl)-5,5-dimethylhexan-2-yl]benzene?
The canonical SMILES for 1-bromo-2-[1-chloro-2-(chloromethyl)-5,5-dimethylhexan-2-yl]benzene is CC(C)(C)CCC(CCl)(CCl)c1ccccc1Br.
What is the InChIKey of 1-bromo-2-[1-chloro-2-(chloromethyl)-5,5-dimethylhexan-2-yl]benzene?
The InChIKey is VKPXAKFBNCFOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrCl2/c1-14(2,3)8-9-15(10-17,11-18)12-6-4-5-7-13(12)16/h4-7H,8-11H2,1-3H3.
What are the key properties of 1-bromo-2-[1-chloro-2-(chloromethyl)-5,5-dimethylhexan-2-yl]benzene?
1-bromo-2-[1-chloro-2-(chloromethyl)-5,5-dimethylhexan-2-yl]benzene has a molecular weight of 352.14 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[1-chloro-2-(chloromethyl)-5,5-dimethylhexan-2-yl]benzene is sourced from PubChem (CID 79453768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).