4-[2-bromo-1-(2-ethylhexoxy)ethyl]-1,2-dichlorobenzene

C16H23BrCl2O — CID 30565

IUPAC4-[2-bromo-1-(2-ethylhexoxy)ethyl]-1,2-dichlorobenzene
SMILESCCCCC(CC)COC(CBr)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H23BrCl2O/c1-3-5-6-12(4-2)11-20-16(10-17)13-7-8-14(18)15(19)9-13/h7-9,12,16H,3-6,10-11H2,1-2H3
InChIKeyCKKAOYZJQSSGDR-UHFFFAOYSA-N
MW382.17 g/mol
LogP6.66
Rot. Bonds9

About 4-[2-bromo-1-(2-ethylhexoxy)ethyl]-1,2-dichlorobenzene

4-[2-bromo-1-(2-ethylhexoxy)ethyl]-1,2-dichlorobenzene (PubChem CID 30565) has the molecular formula C16H23BrCl2O and a molecular weight of 382.17 g/mol. Its IUPAC name is 4-[2-bromo-1-(2-ethylhexoxy)ethyl]-1,2-dichlorobenzene.

Molecular Properties

Compound Name4-[2-bromo-1-(2-ethylhexoxy)ethyl]-1,2-dichlorobenzene
PubChem CID30565
Molecular FormulaC16H23BrCl2O
Molecular Weight382.17 g/mol
Exact Mass380.03
IUPAC Name4-[2-bromo-1-(2-ethylhexoxy)ethyl]-1,2-dichlorobenzene
SMILESCCCCC(CC)COC(CBr)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H23BrCl2O/c1-3-5-6-12(4-2)11-20-16(10-17)13-7-8-14(18)15(19)9-13/h7-9,12,16H,3-6,10-11H2,1-2H3
InChIKeyCKKAOYZJQSSGDR-UHFFFAOYSA-N
XLogP6.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.17
LogP ≤ 56.66
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-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-methylbenzene
CID 63475657
1,2-dichloro-4-heptan-3-ylbenzene
CID 175611327
2-(4-bromophenyl)-2-(2-ethylhexoxy)-N-methylethanamine
CID 63474642
2-(2-ethylhexoxy)-N-methyl-2-phenylethanamine
CID 62110716
1-chloro-3-[3-chloro-2-(2-ethylhexoxy)-6-methylphenyl]-2-(2-ethylhexoxy)-4-methylbenzene
CID 21028376
1-(2-bromo-1-octoxyethyl)-4-chlorobenzene
CID 63474414
1-[2-bromo-1-(2-methylpentoxy)ethyl]-3-chlorobenzene
CID 103285122
1-(4-bromophenyl)-1-(2-ethylhexoxy)butan-2-amine
CID 63460276
3,6-dichloro-2-(2-ethylhexoxymethyl)pyridine
CID 63479122
1-(3,4-dichlorophenyl)-2-ethyl-N-methylhexan-1-amine
CID 43486466
1-(2-bromo-1-ethoxyethyl)-4-chlorobenzene
CID 62113195
2-(2-bromophenyl)-2-(2-ethylhexoxy)ethanamine
CID 55191674

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-1-(2-ethylhexoxy)ethyl]-1,2-dichlorobenzene?
The IUPAC name of 4-[2-bromo-1-(2-ethylhexoxy)ethyl]-1,2-dichlorobenzene (CID 30565) is 4-[2-bromo-1-(2-ethylhexoxy)ethyl]-1,2-dichlorobenzene.
What is the SMILES notation for 4-[2-bromo-1-(2-ethylhexoxy)ethyl]-1,2-dichlorobenzene?
The canonical SMILES for 4-[2-bromo-1-(2-ethylhexoxy)ethyl]-1,2-dichlorobenzene is CCCCC(CC)COC(CBr)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[2-bromo-1-(2-ethylhexoxy)ethyl]-1,2-dichlorobenzene?
The InChIKey is CKKAOYZJQSSGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrCl2O/c1-3-5-6-12(4-2)11-20-16(10-17)13-7-8-14(18)15(19)9-13/h7-9,12,16H,3-6,10-11H2,1-2H3.
What are the key properties of 4-[2-bromo-1-(2-ethylhexoxy)ethyl]-1,2-dichlorobenzene?
4-[2-bromo-1-(2-ethylhexoxy)ethyl]-1,2-dichlorobenzene has a molecular weight of 382.17 g/mol, XLogP of 6.66, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-1-(2-ethylhexoxy)ethyl]-1,2-dichlorobenzene is sourced from PubChem (CID 30565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).