1-bromo-4-[2-iodo-1-(3-methylbutan-2-yloxy)ethyl]benzene

C13H18BrIO — CID 114774689

IUPAC1-bromo-4-[2-iodo-1-(3-methylbutan-2-yloxy)ethyl]benzene
SMILESCC(C)C(C)OC(CI)c1ccc(Br)cc1
InChIInChI=1S/C13H18BrIO/c1-9(2)10(3)16-13(8-15)11-4-6-12(14)7-5-11/h4-7,9-10,13H,8H2,1-3H3
InChIKeyFLSLPQVZIOLBOO-UHFFFAOYSA-N
MW397.09 g/mol
LogP4.99
Rot. Bonds5

About 1-bromo-4-[2-iodo-1-(3-methylbutan-2-yloxy)ethyl]benzene

1-bromo-4-[2-iodo-1-(3-methylbutan-2-yloxy)ethyl]benzene (PubChem CID 114774689) has the molecular formula C13H18BrIO and a molecular weight of 397.09 g/mol. Its IUPAC name is 1-bromo-4-[2-iodo-1-(3-methylbutan-2-yloxy)ethyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[2-iodo-1-(3-methylbutan-2-yloxy)ethyl]benzene
PubChem CID114774689
Molecular FormulaC13H18BrIO
Molecular Weight397.09 g/mol
Exact Mass395.96
IUPAC Name1-bromo-4-[2-iodo-1-(3-methylbutan-2-yloxy)ethyl]benzene
SMILESCC(C)C(C)OC(CI)c1ccc(Br)cc1
InChIInChI=1S/C13H18BrIO/c1-9(2)10(3)16-13(8-15)11-4-6-12(14)7-5-11/h4-7,9-10,13H,8H2,1-3H3
InChIKeyFLSLPQVZIOLBOO-UHFFFAOYSA-N
XLogP4.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
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-4-(1-ethoxy-2-iodoethyl)benzene
CID 114771904
1-bromo-4-[1-(3,3-dimethylbutoxy)-2-iodoethyl]benzene
CID 114774507
1-bromo-4-[1-(cyclopentylmethoxy)-2-iodoethyl]benzene
CID 114774613
1-bromo-4-[1-[(4-chlorophenyl)methoxy]-2-iodoethyl]benzene
CID 114774460
1-chloro-4-[1-(1-cyclopropylethoxy)-2-iodoethyl]benzene
CID 165494505
2-(4-bromophenyl)-2-methoxyethanol
CID 20785407
(2R)-2-(4-bromophenyl)-2-methoxyethanol
CID 59315196
1-[1-(1-cyclopropylethoxy)-2-iodoethyl]-4-fluorobenzene
CID 165489841
1-fluoro-4-[2-iodo-1-(1-phenylethoxy)ethyl]benzene
CID 114772880
3-(4-bromophenyl)butan-2-yl carbamate
CID 140617164
1-bromo-4-[(1R)-1-ethoxy-2-methylpropyl]benzene
CID 124500582
(2-iodo-1-pentan-2-yloxyethyl)benzene
CID 102984475

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[2-iodo-1-(3-methylbutan-2-yloxy)ethyl]benzene?
The IUPAC name of 1-bromo-4-[2-iodo-1-(3-methylbutan-2-yloxy)ethyl]benzene (CID 114774689) is 1-bromo-4-[2-iodo-1-(3-methylbutan-2-yloxy)ethyl]benzene.
What is the SMILES notation for 1-bromo-4-[2-iodo-1-(3-methylbutan-2-yloxy)ethyl]benzene?
The canonical SMILES for 1-bromo-4-[2-iodo-1-(3-methylbutan-2-yloxy)ethyl]benzene is CC(C)C(C)OC(CI)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[2-iodo-1-(3-methylbutan-2-yloxy)ethyl]benzene?
The InChIKey is FLSLPQVZIOLBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrIO/c1-9(2)10(3)16-13(8-15)11-4-6-12(14)7-5-11/h4-7,9-10,13H,8H2,1-3H3.
What are the key properties of 1-bromo-4-[2-iodo-1-(3-methylbutan-2-yloxy)ethyl]benzene?
1-bromo-4-[2-iodo-1-(3-methylbutan-2-yloxy)ethyl]benzene has a molecular weight of 397.09 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[2-iodo-1-(3-methylbutan-2-yloxy)ethyl]benzene is sourced from PubChem (CID 114774689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).