1-bromo-3-(2-iodo-1-pentan-3-yloxyethyl)benzene

C13H18BrIO — CID 165489558

IUPAC1-bromo-3-(2-iodo-1-pentan-3-yloxyethyl)benzene
SMILESCCC(CC)OC(CI)c1cccc(Br)c1
InChIInChI=1S/C13H18BrIO/c1-3-12(4-2)16-13(9-15)10-6-5-7-11(14)8-10/h5-8,12-13H,3-4,9H2,1-2H3
InChIKeyNBARFJYVUHZUEI-UHFFFAOYSA-N
MW397.09 g/mol
LogP5.13
Rot. Bonds6

About 1-bromo-3-(2-iodo-1-pentan-3-yloxyethyl)benzene

1-bromo-3-(2-iodo-1-pentan-3-yloxyethyl)benzene (PubChem CID 165489558) has the molecular formula C13H18BrIO and a molecular weight of 397.09 g/mol. Its IUPAC name is 1-bromo-3-(2-iodo-1-pentan-3-yloxyethyl)benzene.

Molecular Properties

Compound Name1-bromo-3-(2-iodo-1-pentan-3-yloxyethyl)benzene
PubChem CID165489558
Molecular FormulaC13H18BrIO
Molecular Weight397.09 g/mol
Exact Mass395.96
IUPAC Name1-bromo-3-(2-iodo-1-pentan-3-yloxyethyl)benzene
SMILESCCC(CC)OC(CI)c1cccc(Br)c1
InChIInChI=1S/C13H18BrIO/c1-3-12(4-2)16-13(9-15)10-6-5-7-11(14)8-10/h5-8,12-13H,3-4,9H2,1-2H3
InChIKeyNBARFJYVUHZUEI-UHFFFAOYSA-N
XLogP5.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.09
LogP ≤ 55.13
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

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CID 114772930
1-bromo-3-[1-(2,2-difluoroethoxy)-2-iodoethyl]benzene
CID 114774748
1-bromo-3-[2-[1-(3-bromophenyl)butan-2-yloxy]butyl]benzene
CID 67313726
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1-bromo-3-[2-iodo-1-(3-methoxycyclohexyl)oxyethyl]benzene
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1-bromo-3-[1-(2-cyclobutylethoxy)-2-iodoethyl]benzene
CID 106204833
N-[2-(3-bromophenyl)-2-butan-2-yloxyethyl]propan-1-amine
CID 55036561
1-bromo-3-[2-bromo-1-(2-propoxyethoxy)ethyl]benzene
CID 63685610
N-[1-(3-bromophenyl)propyl]butan-2-amine
CID 43756359
2-amino-1-(3-bromophenyl)butan-1-ol
CID 43566135
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CID 62107996
[(1R)-2-bromo-1-(3-bromophenyl)ethoxy]-trimethylsilane
CID 129406642

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(2-iodo-1-pentan-3-yloxyethyl)benzene?
The IUPAC name of 1-bromo-3-(2-iodo-1-pentan-3-yloxyethyl)benzene (CID 165489558) is 1-bromo-3-(2-iodo-1-pentan-3-yloxyethyl)benzene.
What is the SMILES notation for 1-bromo-3-(2-iodo-1-pentan-3-yloxyethyl)benzene?
The canonical SMILES for 1-bromo-3-(2-iodo-1-pentan-3-yloxyethyl)benzene is CCC(CC)OC(CI)c1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-(2-iodo-1-pentan-3-yloxyethyl)benzene?
The InChIKey is NBARFJYVUHZUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrIO/c1-3-12(4-2)16-13(9-15)10-6-5-7-11(14)8-10/h5-8,12-13H,3-4,9H2,1-2H3.
What are the key properties of 1-bromo-3-(2-iodo-1-pentan-3-yloxyethyl)benzene?
1-bromo-3-(2-iodo-1-pentan-3-yloxyethyl)benzene has a molecular weight of 397.09 g/mol, XLogP of 5.13, 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-pentan-3-yloxyethyl)benzene is sourced from PubChem (CID 165489558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).