4-(2-bromo-3-methylhexyl)-1,2-dichlorobenzene

C13H17BrCl2 — CID 63529922

IUPAC4-(2-bromo-3-methylhexyl)-1,2-dichlorobenzene
SMILESCCCC(C)C(Br)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17BrCl2/c1-3-4-9(2)11(14)7-10-5-6-12(15)13(16)8-10/h5-6,8-9,11H,3-4,7H2,1-2H3
InChIKeyBIARCYBUGXRYKJ-UHFFFAOYSA-N
MW324.09 g/mol
LogP5.74
Rot. Bonds5

About 4-(2-bromo-3-methylhexyl)-1,2-dichlorobenzene

4-(2-bromo-3-methylhexyl)-1,2-dichlorobenzene (PubChem CID 63529922) has the molecular formula C13H17BrCl2 and a molecular weight of 324.09 g/mol. Its IUPAC name is 4-(2-bromo-3-methylhexyl)-1,2-dichlorobenzene.

Molecular Properties

Compound Name4-(2-bromo-3-methylhexyl)-1,2-dichlorobenzene
PubChem CID63529922
Molecular FormulaC13H17BrCl2
Molecular Weight324.09 g/mol
Exact Mass321.99
IUPAC Name4-(2-bromo-3-methylhexyl)-1,2-dichlorobenzene
SMILESCCCC(C)C(Br)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17BrCl2/c1-3-4-9(2)11(14)7-10-5-6-12(15)13(16)8-10/h5-6,8-9,11H,3-4,7H2,1-2H3
InChIKeyBIARCYBUGXRYKJ-UHFFFAOYSA-N
XLogP5.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.09
LogP ≤ 55.74
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

4-(2-bromo-3-methylpentyl)-1,2-dichlorobenzene
CID 63529593
1-(3,4-dichlorophenyl)-3-methylhexan-2-amine
CID 63528315
1,2-dichloro-4-[2-(chloromethyl)pentyl]benzene
CID 66034318
2-[(3,4-dichlorophenyl)methyl]pentan-1-ol
CID 66060036
1,2-dichloro-4-(3-chloro-2-methylpentyl)benzene
CID 63559736
2-[(3,4-dichlorophenyl)methyl]-N-methylpentan-1-amine
CID 62530111
2-bromo-1-(3,4-dichlorophenyl)hexan-3-one
CID 62394460
4-(3,4-dichlorophenyl)-2,3-dimethylbutan-1-amine
CID 81014897
1,2-dichloro-4-(2-chlorononyl)benzene
CID 55223341
1-(2-bromo-3-methylpentyl)-4-chlorobenzene
CID 63543295
3-[(3,4-dichlorophenyl)methyl]-2-methylpentan-3-amine
CID 62622579
[1-(3,4-dichlorophenyl)-3-methylpentan-2-yl]hydrazine
CID 105210893

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-3-methylhexyl)-1,2-dichlorobenzene?
The IUPAC name of 4-(2-bromo-3-methylhexyl)-1,2-dichlorobenzene (CID 63529922) is 4-(2-bromo-3-methylhexyl)-1,2-dichlorobenzene.
What is the SMILES notation for 4-(2-bromo-3-methylhexyl)-1,2-dichlorobenzene?
The canonical SMILES for 4-(2-bromo-3-methylhexyl)-1,2-dichlorobenzene is CCCC(C)C(Br)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-(2-bromo-3-methylhexyl)-1,2-dichlorobenzene?
The InChIKey is BIARCYBUGXRYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrCl2/c1-3-4-9(2)11(14)7-10-5-6-12(15)13(16)8-10/h5-6,8-9,11H,3-4,7H2,1-2H3.
What are the key properties of 4-(2-bromo-3-methylhexyl)-1,2-dichlorobenzene?
4-(2-bromo-3-methylhexyl)-1,2-dichlorobenzene has a molecular weight of 324.09 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-3-methylhexyl)-1,2-dichlorobenzene is sourced from PubChem (CID 63529922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).