1-[2-bromo-1-(2-butoxyethoxy)ethyl]-3-chlorobenzene

C14H20BrClO2 — CID 62107441

IUPAC1-[2-bromo-1-(2-butoxyethoxy)ethyl]-3-chlorobenzene
SMILESCCCCOCCOC(CBr)c1cccc(Cl)c1
InChIInChI=1S/C14H20BrClO2/c1-2-3-7-17-8-9-18-14(11-15)12-5-4-6-13(16)10-12/h4-6,10,14H,2-3,7-9,11H2,1H3
InChIKeyCELQWVNDJDXXLY-UHFFFAOYSA-N
MW335.67 g/mol
LogP4.61
Rot. Bonds9

About 1-[2-bromo-1-(2-butoxyethoxy)ethyl]-3-chlorobenzene

1-[2-bromo-1-(2-butoxyethoxy)ethyl]-3-chlorobenzene (PubChem CID 62107441) has the molecular formula C14H20BrClO2 and a molecular weight of 335.67 g/mol. Its IUPAC name is 1-[2-bromo-1-(2-butoxyethoxy)ethyl]-3-chlorobenzene.

Molecular Properties

Compound Name1-[2-bromo-1-(2-butoxyethoxy)ethyl]-3-chlorobenzene
PubChem CID62107441
Molecular FormulaC14H20BrClO2
Molecular Weight335.67 g/mol
Exact Mass334.03
IUPAC Name1-[2-bromo-1-(2-butoxyethoxy)ethyl]-3-chlorobenzene
SMILESCCCCOCCOC(CBr)c1cccc(Cl)c1
InChIInChI=1S/C14H20BrClO2/c1-2-3-7-17-8-9-18-14(11-15)12-5-4-6-13(16)10-12/h4-6,10,14H,2-3,7-9,11H2,1H3
InChIKeyCELQWVNDJDXXLY-UHFFFAOYSA-N
XLogP4.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.67
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-bromo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-chlorobenzene
CID 104565572
1-[2-bromo-1-[3-(2-methoxyethoxy)propoxy]ethyl]-3-chlorobenzene
CID 103405049
1-bromo-3-[2-bromo-1-(2-butoxyethoxy)ethyl]benzene
CID 62107616
1-bromo-3-[2-bromo-1-(2-propoxyethoxy)ethyl]benzene
CID 63685610
1-[2-bromo-1-(2-methylpentoxy)ethyl]-3-chlorobenzene
CID 103285122
1-[2-bromo-1-(3-phenylpropoxy)ethyl]-3-chlorobenzene
CID 63473880
1-[2-bromo-1-(2-methylpropoxy)ethyl]-3-chlorobenzene
CID 62112370
1-bromo-3-(2-bromo-1-heptoxyethyl)benzene
CID 63474762
1-bromo-2-[2-bromo-1-(2-butoxyethoxy)ethyl]benzene
CID 62106912
1-[2-bromo-1-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methylbenzene
CID 113427330
1-(1-bromo-5-ethoxypentan-2-yl)-3-chlorobenzene
CID 79430327
2-(3-chlorophenyl)-N-ethyl-2-octoxyethanamine
CID 63474835

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-1-(2-butoxyethoxy)ethyl]-3-chlorobenzene?
The IUPAC name of 1-[2-bromo-1-(2-butoxyethoxy)ethyl]-3-chlorobenzene (CID 62107441) is 1-[2-bromo-1-(2-butoxyethoxy)ethyl]-3-chlorobenzene.
What is the SMILES notation for 1-[2-bromo-1-(2-butoxyethoxy)ethyl]-3-chlorobenzene?
The canonical SMILES for 1-[2-bromo-1-(2-butoxyethoxy)ethyl]-3-chlorobenzene is CCCCOCCOC(CBr)c1cccc(Cl)c1.
What is the InChIKey of 1-[2-bromo-1-(2-butoxyethoxy)ethyl]-3-chlorobenzene?
The InChIKey is CELQWVNDJDXXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClO2/c1-2-3-7-17-8-9-18-14(11-15)12-5-4-6-13(16)10-12/h4-6,10,14H,2-3,7-9,11H2,1H3.
What are the key properties of 1-[2-bromo-1-(2-butoxyethoxy)ethyl]-3-chlorobenzene?
1-[2-bromo-1-(2-butoxyethoxy)ethyl]-3-chlorobenzene has a molecular weight of 335.67 g/mol, XLogP of 4.61, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-1-(2-butoxyethoxy)ethyl]-3-chlorobenzene is sourced from PubChem (CID 62107441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).