3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanimidamide

C10H8F3I3N2O — CID 103370978

IUPAC3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanimidamide
SMILES[H]/N=C(\N)C(COc1c(I)cc(I)cc1I)C(F)(F)F
InChIInChI=1S/C10H8F3I3N2O/c11-10(12,13)5(9(17)18)3-19-8-6(15)1-4(14)2-7(8)16/h1-2,5H,3H2,(H3,17,18)
InChIKeyNDAYHNYPPPJWIW-UHFFFAOYSA-N
MW609.89 g/mol
LogP3.99
Rot. Bonds4

About 3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanimidamide

3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanimidamide (PubChem CID 103370978) has the molecular formula C10H8F3I3N2O and a molecular weight of 609.89 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanimidamide
PubChem CID103370978
Molecular FormulaC10H8F3I3N2O
Molecular Weight609.89 g/mol
Exact Mass609.77
IUPAC Name3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanimidamide
SMILES[H]/N=C(\N)C(COc1c(I)cc(I)cc1I)C(F)(F)F
InChIInChI=1S/C10H8F3I3N2O/c11-10(12,13)5(9(17)18)3-19-8-6(15)1-4(14)2-7(8)16/h1-2,5H,3H2,(H3,17,18)
InChIKeyNDAYHNYPPPJWIW-UHFFFAOYSA-N
XLogP3.99
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.89
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanimidamide (CID 103370978) is 3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanimidamide is [H]/N=C(\N)C(COc1c(I)cc(I)cc1I)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanimidamide?
The InChIKey is NDAYHNYPPPJWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3I3N2O/c11-10(12,13)5(9(17)18)3-19-8-6(15)1-4(14)2-7(8)16/h1-2,5H,3H2,(H3,17,18).
What are the key properties of 3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanimidamide?
3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanimidamide has a molecular weight of 609.89 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanimidamide is sourced from PubChem (CID 103370978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).