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

C15H20ClIO2 — CID 114774288

IUPAC1-chloro-2-[2-iodo-1-(3-methoxycyclohexyl)oxyethyl]benzene
SMILESCOC1CCCC(OC(CI)c2ccccc2Cl)C1
InChIInChI=1S/C15H20ClIO2/c1-18-11-5-4-6-12(9-11)19-15(10-17)13-7-2-3-8-14(13)16/h2-3,7-8,11-12,15H,4-6,9-10H2,1H3
InChIKeyIFBAZNNLHHVUQJ-UHFFFAOYSA-N
MW394.68 g/mol
LogP4.79
Rot. Bonds5

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

1-chloro-2-[2-iodo-1-(3-methoxycyclohexyl)oxyethyl]benzene (PubChem CID 114774288) has the molecular formula C15H20ClIO2 and a molecular weight of 394.68 g/mol. Its IUPAC name is 1-chloro-2-[2-iodo-1-(3-methoxycyclohexyl)oxyethyl]benzene.

Molecular Properties

Compound Name1-chloro-2-[2-iodo-1-(3-methoxycyclohexyl)oxyethyl]benzene
PubChem CID114774288
Molecular FormulaC15H20ClIO2
Molecular Weight394.68 g/mol
Exact Mass394.02
IUPAC Name1-chloro-2-[2-iodo-1-(3-methoxycyclohexyl)oxyethyl]benzene
SMILESCOC1CCCC(OC(CI)c2ccccc2Cl)C1
InChIInChI=1S/C15H20ClIO2/c1-18-11-5-4-6-12(9-11)19-15(10-17)13-7-2-3-8-14(13)16/h2-3,7-8,11-12,15H,4-6,9-10H2,1H3
InChIKeyIFBAZNNLHHVUQJ-UHFFFAOYSA-N
XLogP4.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.68
LogP ≤ 54.79
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-chloro-2-(1-cyclopentyloxy-2-iodoethyl)benzene
CID 114772493
[2-iodo-1-(3-methoxycyclohexyl)oxyethyl]benzene
CID 114774282
1-fluoro-3-[2-iodo-1-(3-methoxycyclohexyl)oxyethyl]benzene
CID 114774271
1-bromo-3-[2-iodo-1-(3-methoxycyclohexyl)oxyethyl]benzene
CID 114774280
N-[2-(2-chlorophenyl)-2-(3-methylcyclohexyl)oxyethyl]cyclopropanamine
CID 63475552
2-(2-chlorophenyl)-N-ethyl-2-(3-methylcyclohexyl)oxyethanamine
CID 63475023
1-bromo-2-(1-cyclobutyloxy-2-iodoethyl)benzene
CID 114773973
1-(2-bromo-1-cyclohexyloxyethyl)-2-chlorobenzene
CID 63468804
N-[2-(2-chlorophenyl)-2-cyclobutyloxyethyl]propan-1-amine
CID 62381645
2-[1-(2-chlorophenyl)-2-iodoethoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 114774676
2-(2-chlorophenyl)-2-cyclohexyloxy-N-ethylethanamine
CID 62108606
1-[1-(4,4-dimethylcyclohexyl)oxy-2-iodoethyl]-2-methoxybenzene
CID 114775179

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[2-iodo-1-(3-methoxycyclohexyl)oxyethyl]benzene?
The IUPAC name of 1-chloro-2-[2-iodo-1-(3-methoxycyclohexyl)oxyethyl]benzene (CID 114774288) is 1-chloro-2-[2-iodo-1-(3-methoxycyclohexyl)oxyethyl]benzene.
What is the SMILES notation for 1-chloro-2-[2-iodo-1-(3-methoxycyclohexyl)oxyethyl]benzene?
The canonical SMILES for 1-chloro-2-[2-iodo-1-(3-methoxycyclohexyl)oxyethyl]benzene is COC1CCCC(OC(CI)c2ccccc2Cl)C1.
What is the InChIKey of 1-chloro-2-[2-iodo-1-(3-methoxycyclohexyl)oxyethyl]benzene?
The InChIKey is IFBAZNNLHHVUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClIO2/c1-18-11-5-4-6-12(9-11)19-15(10-17)13-7-2-3-8-14(13)16/h2-3,7-8,11-12,15H,4-6,9-10H2,1H3.
What are the key properties of 1-chloro-2-[2-iodo-1-(3-methoxycyclohexyl)oxyethyl]benzene?
1-chloro-2-[2-iodo-1-(3-methoxycyclohexyl)oxyethyl]benzene has a molecular weight of 394.68 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[2-iodo-1-(3-methoxycyclohexyl)oxyethyl]benzene is sourced from PubChem (CID 114774288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).