4-bromo-2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-1-ethoxybenzene

C16H14BrCl3O — CID 63434482

IUPAC4-bromo-2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-1-ethoxybenzene
SMILESCCOc1ccc(Br)cc1C(Cl)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H14BrCl3O/c1-2-21-16-6-4-11(17)9-12(16)14(19)7-10-3-5-13(18)15(20)8-10/h3-6,8-9,14H,2,7H2,1H3
InChIKeyROISHLKJHCBULJ-UHFFFAOYSA-N
MW408.55 g/mol
LogP6.68
Rot. Bonds5

About 4-bromo-2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-1-ethoxybenzene

4-bromo-2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-1-ethoxybenzene (PubChem CID 63434482) has the molecular formula C16H14BrCl3O and a molecular weight of 408.55 g/mol. Its IUPAC name is 4-bromo-2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-1-ethoxybenzene.

Molecular Properties

Compound Name4-bromo-2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-1-ethoxybenzene
PubChem CID63434482
Molecular FormulaC16H14BrCl3O
Molecular Weight408.55 g/mol
Exact Mass405.93
IUPAC Name4-bromo-2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-1-ethoxybenzene
SMILESCCOc1ccc(Br)cc1C(Cl)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H14BrCl3O/c1-2-21-16-6-4-11(17)9-12(16)14(19)7-10-3-5-13(18)15(20)8-10/h3-6,8-9,14H,2,7H2,1H3
InChIKeyROISHLKJHCBULJ-UHFFFAOYSA-N
XLogP6.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 56.68
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

4-bromo-2-(1-chloro-3,3-dimethylbutyl)-1-ethoxybenzene
CID 55200436
4-bromo-2-[1-chloro-2-(4-chlorophenyl)ethyl]-1-methoxybenzene
CID 63427444
1,2-dichloro-4-[2-chloro-2-(2,5-dimethoxyphenyl)ethyl]benzene
CID 63429579
4-bromo-2-(1-chlorooctyl)-1-ethoxybenzene
CID 63434571
1-(5-bromo-2-ethoxyphenyl)-2-(3-chlorophenyl)ethanamine
CID 63507981
2,5-dibromo-3-[1-chloro-2-(3,4-dichlorophenyl)ethyl]thiophene
CID 55197767
1-(4-bromo-2-methoxyphenyl)-2-(3,4-dichlorophenyl)ethanamine
CID 115369457
1-(5-bromo-2-ethoxyphenyl)-1-chloropropan-2-one
CID 131321559
1-(5-bromo-2-methylphenyl)-2-(3,4-dichlorophenyl)-N-ethylethanamine
CID 65306974
1-(5-bromo-2-ethoxyphenyl)propan-1-amine
CID 43243938
1,2-dichloro-4-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]benzene
CID 63431003
4-bromo-1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-fluorobenzene
CID 63434442

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-1-ethoxybenzene?
The IUPAC name of 4-bromo-2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-1-ethoxybenzene (CID 63434482) is 4-bromo-2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-1-ethoxybenzene.
What is the SMILES notation for 4-bromo-2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-1-ethoxybenzene?
The canonical SMILES for 4-bromo-2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-1-ethoxybenzene is CCOc1ccc(Br)cc1C(Cl)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-bromo-2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-1-ethoxybenzene?
The InChIKey is ROISHLKJHCBULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrCl3O/c1-2-21-16-6-4-11(17)9-12(16)14(19)7-10-3-5-13(18)15(20)8-10/h3-6,8-9,14H,2,7H2,1H3.
What are the key properties of 4-bromo-2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-1-ethoxybenzene?
4-bromo-2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-1-ethoxybenzene has a molecular weight of 408.55 g/mol, XLogP of 6.68, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-1-ethoxybenzene is sourced from PubChem (CID 63434482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).