[2-(4-aminobutyl)-4-iodophenyl] trifluoromethanesulfonate

C11H13F3INO3S — CID 121224253

IUPAC[2-(4-aminobutyl)-4-iodophenyl] trifluoromethanesulfonate
SMILESNCCCCc1cc(I)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H13F3INO3S/c12-11(13,14)20(17,18)19-10-5-4-9(15)7-8(10)3-1-2-6-16/h4-5,7H,1-3,6,16H2
InChIKeyZOOOEJXLUKGRIY-UHFFFAOYSA-N
MW423.19 g/mol
LogP2.80
Rot. Bonds6

About [2-(4-aminobutyl)-4-iodophenyl] trifluoromethanesulfonate

[2-(4-aminobutyl)-4-iodophenyl] trifluoromethanesulfonate (PubChem CID 121224253) has the molecular formula C11H13F3INO3S and a molecular weight of 423.19 g/mol. Its IUPAC name is [2-(4-aminobutyl)-4-iodophenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(4-aminobutyl)-4-iodophenyl] trifluoromethanesulfonate
PubChem CID121224253
Molecular FormulaC11H13F3INO3S
Molecular Weight423.19 g/mol
Exact Mass422.96
IUPAC Name[2-(4-aminobutyl)-4-iodophenyl] trifluoromethanesulfonate
SMILESNCCCCc1cc(I)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H13F3INO3S/c12-11(13,14)20(17,18)19-10-5-4-9(15)7-8(10)3-1-2-6-16/h4-5,7H,1-3,6,16H2
InChIKeyZOOOEJXLUKGRIY-UHFFFAOYSA-N
XLogP2.80
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.19
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-aminobutyl)-4-iodophenyl] trifluoromethanesulfonate?
The IUPAC name of [2-(4-aminobutyl)-4-iodophenyl] trifluoromethanesulfonate (CID 121224253) is [2-(4-aminobutyl)-4-iodophenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(4-aminobutyl)-4-iodophenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-(4-aminobutyl)-4-iodophenyl] trifluoromethanesulfonate is NCCCCc1cc(I)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-(4-aminobutyl)-4-iodophenyl] trifluoromethanesulfonate?
The InChIKey is ZOOOEJXLUKGRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3INO3S/c12-11(13,14)20(17,18)19-10-5-4-9(15)7-8(10)3-1-2-6-16/h4-5,7H,1-3,6,16H2.
What are the key properties of [2-(4-aminobutyl)-4-iodophenyl] trifluoromethanesulfonate?
[2-(4-aminobutyl)-4-iodophenyl] trifluoromethanesulfonate has a molecular weight of 423.19 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-aminobutyl)-4-iodophenyl] trifluoromethanesulfonate is sourced from PubChem (CID 121224253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).