2-bromo-4-[bromo-[4-(2-methylpropyl)phenyl]methyl]-1-chlorobenzene

C17H17Br2Cl — CID 107991588

IUPAC2-bromo-4-[bromo-[4-(2-methylpropyl)phenyl]methyl]-1-chlorobenzene
SMILESCC(C)Cc1ccc(C(Br)c2ccc(Cl)c(Br)c2)cc1
InChIInChI=1S/C17H17Br2Cl/c1-11(2)9-12-3-5-13(6-4-12)17(19)14-7-8-16(20)15(18)10-14/h3-8,10-11,17H,9H2,1-2H3
InChIKeyUMURNSNVGPQTHW-UHFFFAOYSA-N
MW416.58 g/mol
LogP6.79
Rot. Bonds4

About 2-bromo-4-[bromo-[4-(2-methylpropyl)phenyl]methyl]-1-chlorobenzene

2-bromo-4-[bromo-[4-(2-methylpropyl)phenyl]methyl]-1-chlorobenzene (PubChem CID 107991588) has the molecular formula C17H17Br2Cl and a molecular weight of 416.58 g/mol. Its IUPAC name is 2-bromo-4-[bromo-[4-(2-methylpropyl)phenyl]methyl]-1-chlorobenzene.

Molecular Properties

Compound Name2-bromo-4-[bromo-[4-(2-methylpropyl)phenyl]methyl]-1-chlorobenzene
PubChem CID107991588
Molecular FormulaC17H17Br2Cl
Molecular Weight416.58 g/mol
Exact Mass413.94
IUPAC Name2-bromo-4-[bromo-[4-(2-methylpropyl)phenyl]methyl]-1-chlorobenzene
SMILESCC(C)Cc1ccc(C(Br)c2ccc(Cl)c(Br)c2)cc1
InChIInChI=1S/C17H17Br2Cl/c1-11(2)9-12-3-5-13(6-4-12)17(19)14-7-8-16(20)15(18)10-14/h3-8,10-11,17H,9H2,1-2H3
InChIKeyUMURNSNVGPQTHW-UHFFFAOYSA-N
XLogP6.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.58
LogP ≤ 56.79
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

2-bromo-4-[bromo-(4-methylphenyl)methyl]-1-chlorobenzene
CID 107991616
2-bromo-4-[bromo(phenyl)methyl]-1-chlorobenzene
CID 107991611
2-bromo-4-[bromo-(4-fluorophenyl)methyl]-1-chlorobenzene
CID 107991605
1-[bromo-(4-ethylphenyl)methyl]-4-(2-methylpropyl)benzene
CID 63435881
1-[bromo(phenyl)methyl]-4-(2-methylpropyl)benzene
CID 19010746
2-bromo-4-[1-bromo-2-(4-bromophenyl)ethyl]-1-chlorobenzene
CID 107993393
2-bromo-1-chloro-4-[1-chloro-2-(4-methylphenyl)ethyl]benzene
CID 107993341
2-bromo-4-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-1-chlorobenzene
CID 107993456
2-bromo-4-[bromo-(4-fluoro-3-methylphenyl)methyl]-1-chlorobenzene
CID 114024957
1-bromo-4-[bromo-(4-propan-2-ylphenyl)methyl]-2-chlorobenzene
CID 81307063
4-bromo-1-[bromo-[4-(2-methylpropyl)phenyl]methyl]-2-methylbenzene
CID 63436054
(1R)-1-(3-bromo-4-chlorophenyl)ethanol
CID 112756230

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[bromo-[4-(2-methylpropyl)phenyl]methyl]-1-chlorobenzene?
The IUPAC name of 2-bromo-4-[bromo-[4-(2-methylpropyl)phenyl]methyl]-1-chlorobenzene (CID 107991588) is 2-bromo-4-[bromo-[4-(2-methylpropyl)phenyl]methyl]-1-chlorobenzene.
What is the SMILES notation for 2-bromo-4-[bromo-[4-(2-methylpropyl)phenyl]methyl]-1-chlorobenzene?
The canonical SMILES for 2-bromo-4-[bromo-[4-(2-methylpropyl)phenyl]methyl]-1-chlorobenzene is CC(C)Cc1ccc(C(Br)c2ccc(Cl)c(Br)c2)cc1.
What is the InChIKey of 2-bromo-4-[bromo-[4-(2-methylpropyl)phenyl]methyl]-1-chlorobenzene?
The InChIKey is UMURNSNVGPQTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br2Cl/c1-11(2)9-12-3-5-13(6-4-12)17(19)14-7-8-16(20)15(18)10-14/h3-8,10-11,17H,9H2,1-2H3.
What are the key properties of 2-bromo-4-[bromo-[4-(2-methylpropyl)phenyl]methyl]-1-chlorobenzene?
2-bromo-4-[bromo-[4-(2-methylpropyl)phenyl]methyl]-1-chlorobenzene has a molecular weight of 416.58 g/mol, XLogP of 6.79, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[bromo-[4-(2-methylpropyl)phenyl]methyl]-1-chlorobenzene is sourced from PubChem (CID 107991588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).