tert-butyl N-[2-(3-bromo-5-iodophenoxy)ethyl]carbamate

C13H17BrINO3 — CID 175686769

IUPACtert-butyl N-[2-(3-bromo-5-iodophenoxy)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1cc(Br)cc(I)c1
InChIInChI=1S/C13H17BrINO3/c1-13(2,3)19-12(17)16-4-5-18-11-7-9(14)6-10(15)8-11/h6-8H,4-5H2,1-3H3,(H,16,17)
InChIKeyVFMVWYBMXINWQW-UHFFFAOYSA-N
MW442.09 g/mol
LogP3.96
Rot. Bonds4

About tert-butyl N-[2-(3-bromo-5-iodophenoxy)ethyl]carbamate

tert-butyl N-[2-(3-bromo-5-iodophenoxy)ethyl]carbamate (PubChem CID 175686769) has the molecular formula C13H17BrINO3 and a molecular weight of 442.09 g/mol. Its IUPAC name is tert-butyl N-[2-(3-bromo-5-iodophenoxy)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-bromo-5-iodophenoxy)ethyl]carbamate
PubChem CID175686769
Molecular FormulaC13H17BrINO3
Molecular Weight442.09 g/mol
Exact Mass440.94
IUPAC Nametert-butyl N-[2-(3-bromo-5-iodophenoxy)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1cc(Br)cc(I)c1
InChIInChI=1S/C13H17BrINO3/c1-13(2,3)19-12(17)16-4-5-18-11-7-9(14)6-10(15)8-11/h6-8H,4-5H2,1-3H3,(H,16,17)
InChIKeyVFMVWYBMXINWQW-UHFFFAOYSA-N
XLogP3.96
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.09
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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CID 145472703
tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate
CID 68922177
dimethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzene-1,3-dicarboxylate
CID 58604122
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tert-butyl N-[2-(2-bromoquinazolin-6-yl)oxyethyl]carbamate
CID 86669526
tert-butyl N-[2-[2-[2-[2-(4-iodophenoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 138695945
2-(3-bromophenoxy)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734567
tert-butyl N-[2-[6,7-bis(hydroxymethyl)naphthalen-2-yl]oxyethyl]carbamate
CID 122667217
tert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate
CID 138986153
methyl 3-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate
CID 11324372
tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 153377794

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-bromo-5-iodophenoxy)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-bromo-5-iodophenoxy)ethyl]carbamate (CID 175686769) is tert-butyl N-[2-(3-bromo-5-iodophenoxy)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-bromo-5-iodophenoxy)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-bromo-5-iodophenoxy)ethyl]carbamate is CC(C)(C)OC(=O)NCCOc1cc(Br)cc(I)c1.
What is the InChIKey of tert-butyl N-[2-(3-bromo-5-iodophenoxy)ethyl]carbamate?
The InChIKey is VFMVWYBMXINWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrINO3/c1-13(2,3)19-12(17)16-4-5-18-11-7-9(14)6-10(15)8-11/h6-8H,4-5H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-[2-(3-bromo-5-iodophenoxy)ethyl]carbamate?
tert-butyl N-[2-(3-bromo-5-iodophenoxy)ethyl]carbamate has a molecular weight of 442.09 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-bromo-5-iodophenoxy)ethyl]carbamate is sourced from PubChem (CID 175686769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).