1-bromo-4-[bromo-(4-butylphenyl)methyl]-2-chlorobenzene

C17H17Br2Cl — CID 81307567

IUPAC1-bromo-4-[bromo-(4-butylphenyl)methyl]-2-chlorobenzene
SMILESCCCCc1ccc(C(Br)c2ccc(Br)c(Cl)c2)cc1
InChIInChI=1S/C17H17Br2Cl/c1-2-3-4-12-5-7-13(8-6-12)17(19)14-9-10-15(18)16(20)11-14/h5-11,17H,2-4H2,1H3
InChIKeyKXVLEBCJJPYWIH-UHFFFAOYSA-N
MW416.58 g/mol
LogP6.93
Rot. Bonds5

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

1-bromo-4-[bromo-(4-butylphenyl)methyl]-2-chlorobenzene (PubChem CID 81307567) has the molecular formula C17H17Br2Cl and a molecular weight of 416.58 g/mol. Its IUPAC name is 1-bromo-4-[bromo-(4-butylphenyl)methyl]-2-chlorobenzene.

Molecular Properties

Compound Name1-bromo-4-[bromo-(4-butylphenyl)methyl]-2-chlorobenzene
PubChem CID81307567
Molecular FormulaC17H17Br2Cl
Molecular Weight416.58 g/mol
Exact Mass413.94
IUPAC Name1-bromo-4-[bromo-(4-butylphenyl)methyl]-2-chlorobenzene
SMILESCCCCc1ccc(C(Br)c2ccc(Br)c(Cl)c2)cc1
InChIInChI=1S/C17H17Br2Cl/c1-2-3-4-12-5-7-13(8-6-12)17(19)14-9-10-15(18)16(20)11-14/h5-11,17H,2-4H2,1H3
InChIKeyKXVLEBCJJPYWIH-UHFFFAOYSA-N
XLogP6.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.58
LogP ≤ 56.93
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-[bromo-(4-butylphenyl)methyl]-4-propylbenzene
CID 139632496
1-bromo-4-[bromo-(4-propan-2-ylphenyl)methyl]-2-chlorobenzene
CID 81307063
1-[bromo-(4-butylphenyl)methyl]-4-iodobenzene
CID 63439744
2-bromo-5-[bromo-(4-butylphenyl)methyl]furan
CID 63440007
4-[bromo-(4-butylphenyl)methyl]-2-methoxy-1-methylbenzene
CID 63439924
2-bromo-4-butyl-1-chlorobenzene
CID 50997862
1-[bromo-(4-butylphenyl)methyl]-2-chloro-3-fluorobenzene
CID 81461369
4-[bromo-(4-butylphenyl)methyl]-1-fluoro-2-methoxybenzene
CID 81289241
1-(4-bromo-2-chlorophenyl)-1-(4-butylphenyl)-N-methylmethanamine
CID 43805236
2-[bromo-(4-propylphenyl)methyl]-1,4-dichlorobenzene
CID 55198580
2-bromo-N-[1-(4-butylphenyl)ethyl]-5-chloroaniline
CID 81269540
1-butyl-4-propan-2-ylbenzene;hexane
CID 142937575

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[bromo-(4-butylphenyl)methyl]-2-chlorobenzene?
The IUPAC name of 1-bromo-4-[bromo-(4-butylphenyl)methyl]-2-chlorobenzene (CID 81307567) is 1-bromo-4-[bromo-(4-butylphenyl)methyl]-2-chlorobenzene.
What is the SMILES notation for 1-bromo-4-[bromo-(4-butylphenyl)methyl]-2-chlorobenzene?
The canonical SMILES for 1-bromo-4-[bromo-(4-butylphenyl)methyl]-2-chlorobenzene is CCCCc1ccc(C(Br)c2ccc(Br)c(Cl)c2)cc1.
What is the InChIKey of 1-bromo-4-[bromo-(4-butylphenyl)methyl]-2-chlorobenzene?
The InChIKey is KXVLEBCJJPYWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br2Cl/c1-2-3-4-12-5-7-13(8-6-12)17(19)14-9-10-15(18)16(20)11-14/h5-11,17H,2-4H2,1H3.
What are the key properties of 1-bromo-4-[bromo-(4-butylphenyl)methyl]-2-chlorobenzene?
1-bromo-4-[bromo-(4-butylphenyl)methyl]-2-chlorobenzene has a molecular weight of 416.58 g/mol, XLogP of 6.93, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[bromo-(4-butylphenyl)methyl]-2-chlorobenzene is sourced from PubChem (CID 81307567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).