(E)-1-(3,5-diiodo-4-methylphenyl)-N-[2-(trifluoromethyl)phenoxy]methanimine

C15H10F3I2NO — CID 59021956

IUPAC(E)-1-(3,5-diiodo-4-methylphenyl)-N-[2-(trifluoromethyl)phenoxy]methanimine
SMILESCc1c(I)cc(/C=N/Oc2ccccc2C(F)(F)F)cc1I
InChIInChI=1S/C15H10F3I2NO/c1-9-12(19)6-10(7-13(9)20)8-21-22-14-5-3-2-4-11(14)15(16,17)18/h2-8H,1H3/b21-8+
InChIKeyQTUSHUXZICYKSJ-ODCIPOBUSA-N
MW531.05 g/mol
LogP5.64
Rot. Bonds3

About (E)-1-(3,5-diiodo-4-methylphenyl)-N-[2-(trifluoromethyl)phenoxy]methanimine

(E)-1-(3,5-diiodo-4-methylphenyl)-N-[2-(trifluoromethyl)phenoxy]methanimine (PubChem CID 59021956) has the molecular formula C15H10F3I2NO and a molecular weight of 531.05 g/mol. Its IUPAC name is (E)-1-(3,5-diiodo-4-methylphenyl)-N-[2-(trifluoromethyl)phenoxy]methanimine.

Molecular Properties

Compound Name(E)-1-(3,5-diiodo-4-methylphenyl)-N-[2-(trifluoromethyl)phenoxy]methanimine
PubChem CID59021956
Molecular FormulaC15H10F3I2NO
Molecular Weight531.05 g/mol
Exact Mass530.88
IUPAC Name(E)-1-(3,5-diiodo-4-methylphenyl)-N-[2-(trifluoromethyl)phenoxy]methanimine
SMILESCc1c(I)cc(/C=N/Oc2ccccc2C(F)(F)F)cc1I
InChIInChI=1S/C15H10F3I2NO/c1-9-12(19)6-10(7-13(9)20)8-21-22-14-5-3-2-4-11(14)15(16,17)18/h2-8H,1H3/b21-8+
InChIKeyQTUSHUXZICYKSJ-ODCIPOBUSA-N
XLogP5.64
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.05
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,5-diiodo-4-methylphenyl)-N-[2-(trifluoromethyl)phenoxy]methanimine?
The IUPAC name of (E)-1-(3,5-diiodo-4-methylphenyl)-N-[2-(trifluoromethyl)phenoxy]methanimine (CID 59021956) is (E)-1-(3,5-diiodo-4-methylphenyl)-N-[2-(trifluoromethyl)phenoxy]methanimine.
What is the SMILES notation for (E)-1-(3,5-diiodo-4-methylphenyl)-N-[2-(trifluoromethyl)phenoxy]methanimine?
The canonical SMILES for (E)-1-(3,5-diiodo-4-methylphenyl)-N-[2-(trifluoromethyl)phenoxy]methanimine is Cc1c(I)cc(/C=N/Oc2ccccc2C(F)(F)F)cc1I.
What is the InChIKey of (E)-1-(3,5-diiodo-4-methylphenyl)-N-[2-(trifluoromethyl)phenoxy]methanimine?
The InChIKey is QTUSHUXZICYKSJ-ODCIPOBUSA-N. The full InChI is InChI=1S/C15H10F3I2NO/c1-9-12(19)6-10(7-13(9)20)8-21-22-14-5-3-2-4-11(14)15(16,17)18/h2-8H,1H3/b21-8+.
What are the key properties of (E)-1-(3,5-diiodo-4-methylphenyl)-N-[2-(trifluoromethyl)phenoxy]methanimine?
(E)-1-(3,5-diiodo-4-methylphenyl)-N-[2-(trifluoromethyl)phenoxy]methanimine has a molecular weight of 531.05 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,5-diiodo-4-methylphenyl)-N-[2-(trifluoromethyl)phenoxy]methanimine is sourced from PubChem (CID 59021956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).