1-bromo-3-[1-(2-cyclobutylethoxy)-2-iodoethyl]benzene

C14H18BrIO — CID 106204833

IUPAC1-bromo-3-[1-(2-cyclobutylethoxy)-2-iodoethyl]benzene
SMILESBrc1cccc(C(CI)OCCC2CCC2)c1
InChIInChI=1S/C14H18BrIO/c15-13-6-2-5-12(9-13)14(10-16)17-8-7-11-3-1-4-11/h2,5-6,9,11,14H,1,3-4,7-8,10H2
InChIKeyNZVSACDVPQCWDU-UHFFFAOYSA-N
MW409.11 g/mol
LogP5.13
Rot. Bonds6

About 1-bromo-3-[1-(2-cyclobutylethoxy)-2-iodoethyl]benzene

1-bromo-3-[1-(2-cyclobutylethoxy)-2-iodoethyl]benzene (PubChem CID 106204833) has the molecular formula C14H18BrIO and a molecular weight of 409.11 g/mol. Its IUPAC name is 1-bromo-3-[1-(2-cyclobutylethoxy)-2-iodoethyl]benzene.

Molecular Properties

Compound Name1-bromo-3-[1-(2-cyclobutylethoxy)-2-iodoethyl]benzene
PubChem CID106204833
Molecular FormulaC14H18BrIO
Molecular Weight409.11 g/mol
Exact Mass407.96
IUPAC Name1-bromo-3-[1-(2-cyclobutylethoxy)-2-iodoethyl]benzene
SMILESBrc1cccc(C(CI)OCCC2CCC2)c1
InChIInChI=1S/C14H18BrIO/c15-13-6-2-5-12(9-13)14(10-16)17-8-7-11-3-1-4-11/h2,5-6,9,11,14H,1,3-4,7-8,10H2
InChIKeyNZVSACDVPQCWDU-UHFFFAOYSA-N
XLogP5.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[1-(2-cyclobutylethoxy)-2-iodoethyl]benzene?
The IUPAC name of 1-bromo-3-[1-(2-cyclobutylethoxy)-2-iodoethyl]benzene (CID 106204833) is 1-bromo-3-[1-(2-cyclobutylethoxy)-2-iodoethyl]benzene.
What is the SMILES notation for 1-bromo-3-[1-(2-cyclobutylethoxy)-2-iodoethyl]benzene?
The canonical SMILES for 1-bromo-3-[1-(2-cyclobutylethoxy)-2-iodoethyl]benzene is Brc1cccc(C(CI)OCCC2CCC2)c1.
What is the InChIKey of 1-bromo-3-[1-(2-cyclobutylethoxy)-2-iodoethyl]benzene?
The InChIKey is NZVSACDVPQCWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrIO/c15-13-6-2-5-12(9-13)14(10-16)17-8-7-11-3-1-4-11/h2,5-6,9,11,14H,1,3-4,7-8,10H2.
What are the key properties of 1-bromo-3-[1-(2-cyclobutylethoxy)-2-iodoethyl]benzene?
1-bromo-3-[1-(2-cyclobutylethoxy)-2-iodoethyl]benzene has a molecular weight of 409.11 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-[1-(2-cyclobutylethoxy)-2-iodoethyl]benzene is sourced from PubChem (CID 106204833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).