1-bromo-3-[2-iodo-1-(3-methylbutoxy)ethyl]benzene

C13H18BrIO — CID 114772930

IUPAC1-bromo-3-[2-iodo-1-(3-methylbutoxy)ethyl]benzene
SMILESCC(C)CCOC(CI)c1cccc(Br)c1
InChIInChI=1S/C13H18BrIO/c1-10(2)6-7-16-13(9-15)11-4-3-5-12(14)8-11/h3-5,8,10,13H,6-7,9H2,1-2H3
InChIKeyZZPPVWUNLUFTLR-UHFFFAOYSA-N
MW397.09 g/mol
LogP4.99
Rot. Bonds6

About 1-bromo-3-[2-iodo-1-(3-methylbutoxy)ethyl]benzene

1-bromo-3-[2-iodo-1-(3-methylbutoxy)ethyl]benzene (PubChem CID 114772930) has the molecular formula C13H18BrIO and a molecular weight of 397.09 g/mol. Its IUPAC name is 1-bromo-3-[2-iodo-1-(3-methylbutoxy)ethyl]benzene.

Molecular Properties

Compound Name1-bromo-3-[2-iodo-1-(3-methylbutoxy)ethyl]benzene
PubChem CID114772930
Molecular FormulaC13H18BrIO
Molecular Weight397.09 g/mol
Exact Mass395.96
IUPAC Name1-bromo-3-[2-iodo-1-(3-methylbutoxy)ethyl]benzene
SMILESCC(C)CCOC(CI)c1cccc(Br)c1
InChIInChI=1S/C13H18BrIO/c1-10(2)6-7-16-13(9-15)11-4-3-5-12(14)8-11/h3-5,8,10,13H,6-7,9H2,1-2H3
InChIKeyZZPPVWUNLUFTLR-UHFFFAOYSA-N
XLogP4.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.09
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-[1-(2,2-difluoroethoxy)-2-iodoethyl]benzene
CID 114774748
1-bromo-3-[1-(2-cyclobutylethoxy)-2-iodoethyl]benzene
CID 106204833
1-bromo-3-(2-iodo-1-pentan-3-yloxyethyl)benzene
CID 165489558
N-[2-(3-bromophenyl)-2-(4-methylpentoxy)ethyl]-2-methylpropan-2-amine
CID 63474821
1-(3-bromophenyl)-4-methylpentan-1-ol
CID 62608745
1-[2-iodo-1-(2-methoxyethoxy)ethyl]-3-methylbenzene
CID 114773155
1-bromo-3-(2-bromo-1-heptoxyethyl)benzene
CID 63474762
1-bromo-3-[2-bromo-1-(2-propoxyethoxy)ethyl]benzene
CID 63685610
N-[1-(3-bromophenyl)ethyl]-3-methylbutan-1-amine
CID 43193038
N-[2-(3-methylbutoxy)-2-(3-methylphenyl)ethyl]propan-2-amine
CID 62106007
2-(3-bromophenyl)-2-butoxy-N-methylethanamine
CID 62107473
1-chloro-3-[2-iodo-1-(2-methoxyethoxy)ethyl]benzene
CID 114773109

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[2-iodo-1-(3-methylbutoxy)ethyl]benzene?
The IUPAC name of 1-bromo-3-[2-iodo-1-(3-methylbutoxy)ethyl]benzene (CID 114772930) is 1-bromo-3-[2-iodo-1-(3-methylbutoxy)ethyl]benzene.
What is the SMILES notation for 1-bromo-3-[2-iodo-1-(3-methylbutoxy)ethyl]benzene?
The canonical SMILES for 1-bromo-3-[2-iodo-1-(3-methylbutoxy)ethyl]benzene is CC(C)CCOC(CI)c1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-[2-iodo-1-(3-methylbutoxy)ethyl]benzene?
The InChIKey is ZZPPVWUNLUFTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrIO/c1-10(2)6-7-16-13(9-15)11-4-3-5-12(14)8-11/h3-5,8,10,13H,6-7,9H2,1-2H3.
What are the key properties of 1-bromo-3-[2-iodo-1-(3-methylbutoxy)ethyl]benzene?
1-bromo-3-[2-iodo-1-(3-methylbutoxy)ethyl]benzene has a molecular weight of 397.09 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[2-iodo-1-(3-methylbutoxy)ethyl]benzene is sourced from PubChem (CID 114772930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).