1-bromo-3-(2-bromo-1-heptoxyethyl)benzene

C15H22Br2O — CID 63474762

IUPAC1-bromo-3-(2-bromo-1-heptoxyethyl)benzene
SMILESCCCCCCCOC(CBr)c1cccc(Br)c1
InChIInChI=1S/C15H22Br2O/c1-2-3-4-5-6-10-18-15(12-16)13-8-7-9-14(17)11-13/h7-9,11,15H,2-6,10,12H2,1H3
InChIKeySZEPUXYODVZBGM-UHFFFAOYSA-N
MW378.15 g/mol
LogP5.87
Rot. Bonds9

About 1-bromo-3-(2-bromo-1-heptoxyethyl)benzene

1-bromo-3-(2-bromo-1-heptoxyethyl)benzene (PubChem CID 63474762) has the molecular formula C15H22Br2O and a molecular weight of 378.15 g/mol. Its IUPAC name is 1-bromo-3-(2-bromo-1-heptoxyethyl)benzene.

Molecular Properties

Compound Name1-bromo-3-(2-bromo-1-heptoxyethyl)benzene
PubChem CID63474762
Molecular FormulaC15H22Br2O
Molecular Weight378.15 g/mol
Exact Mass376.00
IUPAC Name1-bromo-3-(2-bromo-1-heptoxyethyl)benzene
SMILESCCCCCCCOC(CBr)c1cccc(Br)c1
InChIInChI=1S/C15H22Br2O/c1-2-3-4-5-6-10-18-15(12-16)13-8-7-9-14(17)11-13/h7-9,11,15H,2-6,10,12H2,1H3
InChIKeySZEPUXYODVZBGM-UHFFFAOYSA-N
XLogP5.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.15
LogP ≤ 55.87
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-bromo-3-[2-bromo-1-(2-butoxyethoxy)ethyl]benzene
CID 62107616
1-(2-bromo-1-hexoxyethyl)-3-methoxybenzene
CID 62108343
1-bromo-3-[2-bromo-1-(2-propoxyethoxy)ethyl]benzene
CID 63685610
N-[2-(3-bromophenyl)-2-hexoxyethyl]propan-1-amine
CID 63475192
2-(3-bromophenyl)-2-butoxy-N-methylethanamine
CID 62107473
1-(3-bromophenyl)-1-octoxybutan-2-amine
CID 63459741
1-(2-bromo-1-octoxyethyl)-4-chlorobenzene
CID 63474414
1-(2-bromo-1-heptoxyethyl)-4-methoxybenzene
CID 63475121
1-bromo-3-(1-bromoheptan-2-yl)benzene
CID 79433772
2-hexoxy-2-(3-methylphenyl)ethanamine
CID 55020472
1-[2-bromo-1-(2-butoxyethoxy)ethyl]-3-chlorobenzene
CID 62107441
1-(3-bromophenyl)heptan-1-amine
CID 62602381

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(2-bromo-1-heptoxyethyl)benzene?
The IUPAC name of 1-bromo-3-(2-bromo-1-heptoxyethyl)benzene (CID 63474762) is 1-bromo-3-(2-bromo-1-heptoxyethyl)benzene.
What is the SMILES notation for 1-bromo-3-(2-bromo-1-heptoxyethyl)benzene?
The canonical SMILES for 1-bromo-3-(2-bromo-1-heptoxyethyl)benzene is CCCCCCCOC(CBr)c1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-(2-bromo-1-heptoxyethyl)benzene?
The InChIKey is SZEPUXYODVZBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Br2O/c1-2-3-4-5-6-10-18-15(12-16)13-8-7-9-14(17)11-13/h7-9,11,15H,2-6,10,12H2,1H3.
What are the key properties of 1-bromo-3-(2-bromo-1-heptoxyethyl)benzene?
1-bromo-3-(2-bromo-1-heptoxyethyl)benzene has a molecular weight of 378.15 g/mol, XLogP of 5.87, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(2-bromo-1-heptoxyethyl)benzene is sourced from PubChem (CID 63474762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).