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

C16H24BrClO — CID 30564

IUPAC1-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-chlorobenzene
SMILESCCCCC(CC)COC(CBr)c1cccc(Cl)c1
InChIInChI=1S/C16H24BrClO/c1-3-5-7-13(4-2)12-19-16(11-17)14-8-6-9-15(18)10-14/h6,8-10,13,16H,3-5,7,11-12H2,1-2H3
InChIKeyPGANQLHZZXCHNV-UHFFFAOYSA-N
MW347.72 g/mol
LogP6.01
Rot. Bonds9

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

1-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-chlorobenzene (PubChem CID 30564) has the molecular formula C16H24BrClO and a molecular weight of 347.72 g/mol. Its IUPAC name is 1-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-chlorobenzene.

Molecular Properties

Compound Name1-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-chlorobenzene
PubChem CID30564
Molecular FormulaC16H24BrClO
Molecular Weight347.72 g/mol
Exact Mass346.07
IUPAC Name1-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-chlorobenzene
SMILESCCCCC(CC)COC(CBr)c1cccc(Cl)c1
InChIInChI=1S/C16H24BrClO/c1-3-5-7-13(4-2)12-19-16(11-17)14-8-6-9-15(18)10-14/h6,8-10,13,16H,3-5,7,11-12H2,1-2H3
InChIKeyPGANQLHZZXCHNV-UHFFFAOYSA-N
XLogP6.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.72
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-chlorobenzene?
The IUPAC name of 1-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-chlorobenzene (CID 30564) is 1-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-chlorobenzene.
What is the SMILES notation for 1-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-chlorobenzene?
The canonical SMILES for 1-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-chlorobenzene is CCCCC(CC)COC(CBr)c1cccc(Cl)c1.
What is the InChIKey of 1-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-chlorobenzene?
The InChIKey is PGANQLHZZXCHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrClO/c1-3-5-7-13(4-2)12-19-16(11-17)14-8-6-9-15(18)10-14/h6,8-10,13,16H,3-5,7,11-12H2,1-2H3.
What are the key properties of 1-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-chlorobenzene?
1-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-chlorobenzene has a molecular weight of 347.72 g/mol, XLogP of 6.01, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-chlorobenzene is sourced from PubChem (CID 30564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).