1-bromo-3-[4-bromo-3-(3-chlorophenyl)butoxy]benzene

C16H15Br2ClO — CID 79432512

IUPAC1-bromo-3-[4-bromo-3-(3-chlorophenyl)butoxy]benzene
SMILESClc1cccc(C(CBr)CCOc2cccc(Br)c2)c1
InChIInChI=1S/C16H15Br2ClO/c17-11-13(12-3-1-5-15(19)9-12)7-8-20-16-6-2-4-14(18)10-16/h1-6,9-10,13H,7-8,11H2
InChIKeyIDGBBZNZBPUESC-UHFFFAOYSA-N
MW418.56 g/mol
LogP6.05
Rot. Bonds6

About 1-bromo-3-[4-bromo-3-(3-chlorophenyl)butoxy]benzene

1-bromo-3-[4-bromo-3-(3-chlorophenyl)butoxy]benzene (PubChem CID 79432512) has the molecular formula C16H15Br2ClO and a molecular weight of 418.56 g/mol. Its IUPAC name is 1-bromo-3-[4-bromo-3-(3-chlorophenyl)butoxy]benzene.

Molecular Properties

Compound Name1-bromo-3-[4-bromo-3-(3-chlorophenyl)butoxy]benzene
PubChem CID79432512
Molecular FormulaC16H15Br2ClO
Molecular Weight418.56 g/mol
Exact Mass415.92
IUPAC Name1-bromo-3-[4-bromo-3-(3-chlorophenyl)butoxy]benzene
SMILESClc1cccc(C(CBr)CCOc2cccc(Br)c2)c1
InChIInChI=1S/C16H15Br2ClO/c17-11-13(12-3-1-5-15(19)9-12)7-8-20-16-6-2-4-14(18)10-16/h1-6,9-10,13H,7-8,11H2
InChIKeyIDGBBZNZBPUESC-UHFFFAOYSA-N
XLogP6.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-[1-bromo-4-(4-bromophenoxy)butan-2-yl]benzene
CID 79430050
1-[4-bromo-3-(3-chlorophenyl)butoxy]-2-methoxybenzene
CID 79432961
2-(3-chlorophenyl)-4-phenoxybutan-1-ol
CID 79443608
1-bromo-4-[4-bromo-3-(3-methylphenyl)butoxy]benzene
CID 79424337
2-(3-bromophenyl)-4-phenoxybutan-1-amine
CID 79442992
4-(3-chlorophenoxy)-2-phenylbutan-1-amine
CID 82138848
1-(1-bromo-5-ethoxypentan-2-yl)-3-chlorobenzene
CID 79430327
4-(3-bromophenoxy)-2-(4-chlorophenyl)butanoic acid
CID 79430529
1-bromo-3-[2-(3-propan-2-ylphenoxy)ethoxy]benzene
CID 63457183
N-[2-(3-bromophenoxy)ethyl]-3,5-dichloroaniline
CID 55196746
1-bromo-3-(4-methylpentoxy)benzene
CID 83156174
4-[2-(3-bromophenoxy)ethoxy]-1,2-dichlorobenzene
CID 60626996

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[4-bromo-3-(3-chlorophenyl)butoxy]benzene?
The IUPAC name of 1-bromo-3-[4-bromo-3-(3-chlorophenyl)butoxy]benzene (CID 79432512) is 1-bromo-3-[4-bromo-3-(3-chlorophenyl)butoxy]benzene.
What is the SMILES notation for 1-bromo-3-[4-bromo-3-(3-chlorophenyl)butoxy]benzene?
The canonical SMILES for 1-bromo-3-[4-bromo-3-(3-chlorophenyl)butoxy]benzene is Clc1cccc(C(CBr)CCOc2cccc(Br)c2)c1.
What is the InChIKey of 1-bromo-3-[4-bromo-3-(3-chlorophenyl)butoxy]benzene?
The InChIKey is IDGBBZNZBPUESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2ClO/c17-11-13(12-3-1-5-15(19)9-12)7-8-20-16-6-2-4-14(18)10-16/h1-6,9-10,13H,7-8,11H2.
What are the key properties of 1-bromo-3-[4-bromo-3-(3-chlorophenyl)butoxy]benzene?
1-bromo-3-[4-bromo-3-(3-chlorophenyl)butoxy]benzene has a molecular weight of 418.56 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[4-bromo-3-(3-chlorophenyl)butoxy]benzene is sourced from PubChem (CID 79432512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).