2-[4-[2-(aminomethyl)-4-fluorophenoxy]-2-methanimidoylanilino]ethyl hypoiodite

C16H17FIN3O2 — CID 90384119

IUPAC2-[4-[2-(aminomethyl)-4-fluorophenoxy]-2-methanimidoylanilino]ethyl hypoiodite
SMILES[H]/N=C/c1cc(Oc2ccc(F)cc2CN)ccc1NCCOI
InChIInChI=1S/C16H17FIN3O2/c17-13-1-4-16(12(7-13)10-20)23-14-2-3-15(11(8-14)9-19)21-5-6-22-18/h1-4,7-9,19,21H,5-6,10,20H2/b19-9+
InChIKeyYZKIXFOKRLOIPZ-DJKKODMXSA-N
MW429.23 g/mol
LogP3.85
Rot. Bonds8

About 2-[4-[2-(aminomethyl)-4-fluorophenoxy]-2-methanimidoylanilino]ethyl hypoiodite

2-[4-[2-(aminomethyl)-4-fluorophenoxy]-2-methanimidoylanilino]ethyl hypoiodite (PubChem CID 90384119) has the molecular formula C16H17FIN3O2 and a molecular weight of 429.23 g/mol. Its IUPAC name is 2-[4-[2-(aminomethyl)-4-fluorophenoxy]-2-methanimidoylanilino]ethyl hypoiodite.

Molecular Properties

Compound Name2-[4-[2-(aminomethyl)-4-fluorophenoxy]-2-methanimidoylanilino]ethyl hypoiodite
PubChem CID90384119
Molecular FormulaC16H17FIN3O2
Molecular Weight429.23 g/mol
Exact Mass429.03
IUPAC Name2-[4-[2-(aminomethyl)-4-fluorophenoxy]-2-methanimidoylanilino]ethyl hypoiodite
SMILES[H]/N=C/c1cc(Oc2ccc(F)cc2CN)ccc1NCCOI
InChIInChI=1S/C16H17FIN3O2/c17-13-1-4-16(12(7-13)10-20)23-14-2-3-15(11(8-14)9-19)21-5-6-22-18/h1-4,7-9,19,21H,5-6,10,20H2/b19-9+
InChIKeyYZKIXFOKRLOIPZ-DJKKODMXSA-N
XLogP3.85
TPSA80.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.23
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(aminomethyl)-4-fluorophenoxy]-2-methanimidoylanilino]ethyl hypoiodite?
The IUPAC name of 2-[4-[2-(aminomethyl)-4-fluorophenoxy]-2-methanimidoylanilino]ethyl hypoiodite (CID 90384119) is 2-[4-[2-(aminomethyl)-4-fluorophenoxy]-2-methanimidoylanilino]ethyl hypoiodite.
What is the SMILES notation for 2-[4-[2-(aminomethyl)-4-fluorophenoxy]-2-methanimidoylanilino]ethyl hypoiodite?
The canonical SMILES for 2-[4-[2-(aminomethyl)-4-fluorophenoxy]-2-methanimidoylanilino]ethyl hypoiodite is [H]/N=C/c1cc(Oc2ccc(F)cc2CN)ccc1NCCOI.
What is the InChIKey of 2-[4-[2-(aminomethyl)-4-fluorophenoxy]-2-methanimidoylanilino]ethyl hypoiodite?
The InChIKey is YZKIXFOKRLOIPZ-DJKKODMXSA-N. The full InChI is InChI=1S/C16H17FIN3O2/c17-13-1-4-16(12(7-13)10-20)23-14-2-3-15(11(8-14)9-19)21-5-6-22-18/h1-4,7-9,19,21H,5-6,10,20H2/b19-9+.
What are the key properties of 2-[4-[2-(aminomethyl)-4-fluorophenoxy]-2-methanimidoylanilino]ethyl hypoiodite?
2-[4-[2-(aminomethyl)-4-fluorophenoxy]-2-methanimidoylanilino]ethyl hypoiodite has a molecular weight of 429.23 g/mol, XLogP of 3.85, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(aminomethyl)-4-fluorophenoxy]-2-methanimidoylanilino]ethyl hypoiodite is sourced from PubChem (CID 90384119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).