1-bromo-4-[1-(cyclopentylmethoxy)-2-iodoethyl]benzene

C14H18BrIO — CID 114774613

IUPAC1-bromo-4-[1-(cyclopentylmethoxy)-2-iodoethyl]benzene
SMILESBrc1ccc(C(CI)OCC2CCCC2)cc1
InChIInChI=1S/C14H18BrIO/c15-13-7-5-12(6-8-13)14(9-16)17-10-11-3-1-2-4-11/h5-8,11,14H,1-4,9-10H2
InChIKeyFJDTXFXKERQVOF-UHFFFAOYSA-N
MW409.11 g/mol
LogP5.13
Rot. Bonds5

About 1-bromo-4-[1-(cyclopentylmethoxy)-2-iodoethyl]benzene

1-bromo-4-[1-(cyclopentylmethoxy)-2-iodoethyl]benzene (PubChem CID 114774613) has the molecular formula C14H18BrIO and a molecular weight of 409.11 g/mol. Its IUPAC name is 1-bromo-4-[1-(cyclopentylmethoxy)-2-iodoethyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[1-(cyclopentylmethoxy)-2-iodoethyl]benzene
PubChem CID114774613
Molecular FormulaC14H18BrIO
Molecular Weight409.11 g/mol
Exact Mass407.96
IUPAC Name1-bromo-4-[1-(cyclopentylmethoxy)-2-iodoethyl]benzene
SMILESBrc1ccc(C(CI)OCC2CCCC2)cc1
InChIInChI=1S/C14H18BrIO/c15-13-7-5-12(6-8-13)14(9-16)17-10-11-3-1-2-4-11/h5-8,11,14H,1-4,9-10H2
InChIKeyFJDTXFXKERQVOF-UHFFFAOYSA-N
XLogP5.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.11
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

1-[1-(cyclohexylmethoxy)-2-iodoethyl]-4-methoxybenzene
CID 114773998
N-[2-(4-bromophenyl)-2-(cyclopentylmethoxy)ethyl]-2-methylpropan-2-amine
CID 66322694
1-bromo-4-(1-ethoxy-2-iodoethyl)benzene
CID 114771904
1-(4-bromophenyl)-1-(cyclohexylmethoxy)propan-2-amine
CID 62382192
1-[2-bromo-1-(cyclopentylmethoxy)ethyl]-4-methylbenzene
CID 66321621
N-[2-(4-bromophenyl)-2-(cyclopropylmethoxy)ethyl]-2-methylpropan-2-amine
CID 62107147
1-(4-bromophenyl)-1-(cyclohexylmethoxy)butan-2-amine
CID 63460497
2-(4-chlorophenyl)-2-(cyclopentylmethoxy)ethanamine
CID 66322375
2-(3-bromophenyl)-2-(cyclopentylmethoxy)ethanamine
CID 66323008
2-(4-bromophenyl)-2-(2-cyclobutylethoxy)ethanamine
CID 106200075
1-[1-(cyclohexylmethoxy)-2-iodoethyl]-2-methylbenzene
CID 114773988
1-bromo-4-[1-(3,3-dimethylbutoxy)-2-iodoethyl]benzene
CID 114774507

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[1-(cyclopentylmethoxy)-2-iodoethyl]benzene?
The IUPAC name of 1-bromo-4-[1-(cyclopentylmethoxy)-2-iodoethyl]benzene (CID 114774613) is 1-bromo-4-[1-(cyclopentylmethoxy)-2-iodoethyl]benzene.
What is the SMILES notation for 1-bromo-4-[1-(cyclopentylmethoxy)-2-iodoethyl]benzene?
The canonical SMILES for 1-bromo-4-[1-(cyclopentylmethoxy)-2-iodoethyl]benzene is Brc1ccc(C(CI)OCC2CCCC2)cc1.
What is the InChIKey of 1-bromo-4-[1-(cyclopentylmethoxy)-2-iodoethyl]benzene?
The InChIKey is FJDTXFXKERQVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrIO/c15-13-7-5-12(6-8-13)14(9-16)17-10-11-3-1-2-4-11/h5-8,11,14H,1-4,9-10H2.
What are the key properties of 1-bromo-4-[1-(cyclopentylmethoxy)-2-iodoethyl]benzene?
1-bromo-4-[1-(cyclopentylmethoxy)-2-iodoethyl]benzene has a molecular weight of 409.11 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[1-(cyclopentylmethoxy)-2-iodoethyl]benzene is sourced from PubChem (CID 114774613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).