1-bromo-3-[2-iodo-1-(3-methoxycyclohexyl)oxyethyl]benzene

C15H20BrIO2 — CID 114774280

IUPAC1-bromo-3-[2-iodo-1-(3-methoxycyclohexyl)oxyethyl]benzene
SMILESCOC1CCCC(OC(CI)c2cccc(Br)c2)C1
InChIInChI=1S/C15H20BrIO2/c1-18-13-6-3-7-14(9-13)19-15(10-17)11-4-2-5-12(16)8-11/h2,4-5,8,13-15H,3,6-7,9-10H2,1H3
InChIKeyGJJVZRINFUIIAB-UHFFFAOYSA-N
MW439.13 g/mol
LogP4.90
Rot. Bonds5

About 1-bromo-3-[2-iodo-1-(3-methoxycyclohexyl)oxyethyl]benzene

1-bromo-3-[2-iodo-1-(3-methoxycyclohexyl)oxyethyl]benzene (PubChem CID 114774280) has the molecular formula C15H20BrIO2 and a molecular weight of 439.13 g/mol. Its IUPAC name is 1-bromo-3-[2-iodo-1-(3-methoxycyclohexyl)oxyethyl]benzene.

Molecular Properties

Compound Name1-bromo-3-[2-iodo-1-(3-methoxycyclohexyl)oxyethyl]benzene
PubChem CID114774280
Molecular FormulaC15H20BrIO2
Molecular Weight439.13 g/mol
Exact Mass437.97
IUPAC Name1-bromo-3-[2-iodo-1-(3-methoxycyclohexyl)oxyethyl]benzene
SMILESCOC1CCCC(OC(CI)c2cccc(Br)c2)C1
InChIInChI=1S/C15H20BrIO2/c1-18-13-6-3-7-14(9-13)19-15(10-17)11-4-2-5-12(16)8-11/h2,4-5,8,13-15H,3,6-7,9-10H2,1H3
InChIKeyGJJVZRINFUIIAB-UHFFFAOYSA-N
XLogP4.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.13
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-fluoro-3-[2-iodo-1-(3-methoxycyclohexyl)oxyethyl]benzene
CID 114774271
[2-iodo-1-(3-methoxycyclohexyl)oxyethyl]benzene
CID 114774282
1-chloro-2-[2-iodo-1-(3-methoxycyclohexyl)oxyethyl]benzene
CID 114774288
1-bromo-3-(2-bromo-1-cyclohexyloxyethyl)benzene
CID 63468801
N-[2-(3-bromophenyl)-2-cyclobutyloxyethyl]cyclopropanamine
CID 62382196
1-bromo-3-[1-(2-cyclobutylethoxy)-2-iodoethyl]benzene
CID 106204833
1-bromo-3-(2-bromo-1-cyclopropyloxyethyl)benzene
CID 165495012
1-chloro-3-(1-cyclopentyloxy-2-iodoethyl)benzene
CID 114772471
1-bromo-3-(2-iodo-1-pentan-3-yloxyethyl)benzene
CID 165489558
1-bromo-2-(1-cyclobutyloxy-2-iodoethyl)benzene
CID 114773973
1-bromo-3-[2-iodo-1-(3-methylbutoxy)ethyl]benzene
CID 114772930
1-[1-(4,4-dimethylcyclohexyl)oxy-2-iodoethyl]-3-methylbenzene
CID 114775187

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[2-iodo-1-(3-methoxycyclohexyl)oxyethyl]benzene?
The IUPAC name of 1-bromo-3-[2-iodo-1-(3-methoxycyclohexyl)oxyethyl]benzene (CID 114774280) is 1-bromo-3-[2-iodo-1-(3-methoxycyclohexyl)oxyethyl]benzene.
What is the SMILES notation for 1-bromo-3-[2-iodo-1-(3-methoxycyclohexyl)oxyethyl]benzene?
The canonical SMILES for 1-bromo-3-[2-iodo-1-(3-methoxycyclohexyl)oxyethyl]benzene is COC1CCCC(OC(CI)c2cccc(Br)c2)C1.
What is the InChIKey of 1-bromo-3-[2-iodo-1-(3-methoxycyclohexyl)oxyethyl]benzene?
The InChIKey is GJJVZRINFUIIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrIO2/c1-18-13-6-3-7-14(9-13)19-15(10-17)11-4-2-5-12(16)8-11/h2,4-5,8,13-15H,3,6-7,9-10H2,1H3.
What are the key properties of 1-bromo-3-[2-iodo-1-(3-methoxycyclohexyl)oxyethyl]benzene?
1-bromo-3-[2-iodo-1-(3-methoxycyclohexyl)oxyethyl]benzene has a molecular weight of 439.13 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[2-iodo-1-(3-methoxycyclohexyl)oxyethyl]benzene is sourced from PubChem (CID 114774280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).