1-(2-bromo-1-octoxyethyl)-4-chlorobenzene

C16H24BrClO — CID 63474414

IUPAC1-(2-bromo-1-octoxyethyl)-4-chlorobenzene
SMILESCCCCCCCCOC(CBr)c1ccc(Cl)cc1
InChIInChI=1S/C16H24BrClO/c1-2-3-4-5-6-7-12-19-16(13-17)14-8-10-15(18)11-9-14/h8-11,16H,2-7,12-13H2,1H3
InChIKeyNGKIRXZYHCAJBF-UHFFFAOYSA-N
MW347.72 g/mol
LogP6.15
Rot. Bonds10

About 1-(2-bromo-1-octoxyethyl)-4-chlorobenzene

1-(2-bromo-1-octoxyethyl)-4-chlorobenzene (PubChem CID 63474414) has the molecular formula C16H24BrClO and a molecular weight of 347.72 g/mol. Its IUPAC name is 1-(2-bromo-1-octoxyethyl)-4-chlorobenzene.

Molecular Properties

Compound Name1-(2-bromo-1-octoxyethyl)-4-chlorobenzene
PubChem CID63474414
Molecular FormulaC16H24BrClO
Molecular Weight347.72 g/mol
Exact Mass346.07
IUPAC Name1-(2-bromo-1-octoxyethyl)-4-chlorobenzene
SMILESCCCCCCCCOC(CBr)c1ccc(Cl)cc1
InChIInChI=1S/C16H24BrClO/c1-2-3-4-5-6-7-12-19-16(13-17)14-8-10-15(18)11-9-14/h8-11,16H,2-7,12-13H2,1H3
InChIKeyNGKIRXZYHCAJBF-UHFFFAOYSA-N
XLogP6.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.72
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-chloro-4-(1-hexoxy-2-iodoethyl)benzene
CID 114773526
1-(2-bromo-1-heptoxyethyl)-4-methoxybenzene
CID 63475121
1-(2-bromo-1-ethoxyethyl)-4-chlorobenzene
CID 62113195
1-(1-butoxybutyl)-4-chlorobenzene
CID 56977636
1-bromo-3-(2-bromo-1-heptoxyethyl)benzene
CID 63474762
1-(2-bromo-1-hexoxyethyl)-3-methoxybenzene
CID 62108343
2-(4-bromophenyl)-2-heptoxyethanamine
CID 63459731
1-chloro-4-(1-chlorooctyl)benzene
CID 63429176
1-(2-bromo-1-butan-2-yloxyethyl)-4-chlorobenzene
CID 30612
1-[2-bromo-1-(2-butoxyethoxy)ethyl]-3-chlorobenzene
CID 62107441
1-(1-bromoheptyl)-4-chlorobenzene
CID 114753552
1-[2-bromo-1-(cyclopropylmethoxy)ethyl]-4-chlorobenzene
CID 62113858

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-1-octoxyethyl)-4-chlorobenzene?
The IUPAC name of 1-(2-bromo-1-octoxyethyl)-4-chlorobenzene (CID 63474414) is 1-(2-bromo-1-octoxyethyl)-4-chlorobenzene.
What is the SMILES notation for 1-(2-bromo-1-octoxyethyl)-4-chlorobenzene?
The canonical SMILES for 1-(2-bromo-1-octoxyethyl)-4-chlorobenzene is CCCCCCCCOC(CBr)c1ccc(Cl)cc1.
What is the InChIKey of 1-(2-bromo-1-octoxyethyl)-4-chlorobenzene?
The InChIKey is NGKIRXZYHCAJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrClO/c1-2-3-4-5-6-7-12-19-16(13-17)14-8-10-15(18)11-9-14/h8-11,16H,2-7,12-13H2,1H3.
What are the key properties of 1-(2-bromo-1-octoxyethyl)-4-chlorobenzene?
1-(2-bromo-1-octoxyethyl)-4-chlorobenzene has a molecular weight of 347.72 g/mol, XLogP of 6.15, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-1-octoxyethyl)-4-chlorobenzene is sourced from PubChem (CID 63474414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).