(E)-N-[(3-fluorophenyl)methyl]-N'-[(2-methylpropan-2-yl)oxy]ethane-1,2-diimine

C13H17FN2O — CID 172983284

IUPAC(E)-N-[(3-fluorophenyl)methyl]-N'-[(2-methylpropan-2-yl)oxy]ethane-1,2-diimine
SMILESCC(C)(C)O/N=C/C=N/Cc1cccc(F)c1
InChIInChI=1S/C13H17FN2O/c1-13(2,3)17-16-8-7-15-10-11-5-4-6-12(14)9-11/h4-9H,10H2,1-3H3/b15-7+,16-8+
InChIKeyZUZGUGZVPVVQSS-BGPOSVGRSA-N
MW236.29 g/mol
LogP3.20
Rot. Bonds4

About (E)-N-[(3-fluorophenyl)methyl]-N'-[(2-methylpropan-2-yl)oxy]ethane-1,2-diimine

(E)-N-[(3-fluorophenyl)methyl]-N'-[(2-methylpropan-2-yl)oxy]ethane-1,2-diimine (PubChem CID 172983284) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is (E)-N-[(3-fluorophenyl)methyl]-N'-[(2-methylpropan-2-yl)oxy]ethane-1,2-diimine.

Molecular Properties

Compound Name(E)-N-[(3-fluorophenyl)methyl]-N'-[(2-methylpropan-2-yl)oxy]ethane-1,2-diimine
PubChem CID172983284
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name(E)-N-[(3-fluorophenyl)methyl]-N'-[(2-methylpropan-2-yl)oxy]ethane-1,2-diimine
SMILESCC(C)(C)O/N=C/C=N/Cc1cccc(F)c1
InChIInChI=1S/C13H17FN2O/c1-13(2,3)17-16-8-7-15-10-11-5-4-6-12(14)9-11/h4-9H,10H2,1-3H3/b15-7+,16-8+
InChIKeyZUZGUGZVPVVQSS-BGPOSVGRSA-N
XLogP3.20
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-N-[(3-fluorophenyl)methyl]-N'-[(2-methylpropan-2-yl)oxy]ethane-1,2-diimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3-fluorophenyl)methyl]-N'-[(2-methylpropan-2-yl)oxy]ethane-1,2-diimine?
The IUPAC name of (E)-N-[(3-fluorophenyl)methyl]-N'-[(2-methylpropan-2-yl)oxy]ethane-1,2-diimine (CID 172983284) is (E)-N-[(3-fluorophenyl)methyl]-N'-[(2-methylpropan-2-yl)oxy]ethane-1,2-diimine.
What is the SMILES notation for (E)-N-[(3-fluorophenyl)methyl]-N'-[(2-methylpropan-2-yl)oxy]ethane-1,2-diimine?
The canonical SMILES for (E)-N-[(3-fluorophenyl)methyl]-N'-[(2-methylpropan-2-yl)oxy]ethane-1,2-diimine is CC(C)(C)O/N=C/C=N/Cc1cccc(F)c1.
What is the InChIKey of (E)-N-[(3-fluorophenyl)methyl]-N'-[(2-methylpropan-2-yl)oxy]ethane-1,2-diimine?
The InChIKey is ZUZGUGZVPVVQSS-BGPOSVGRSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-13(2,3)17-16-8-7-15-10-11-5-4-6-12(14)9-11/h4-9H,10H2,1-3H3/b15-7+,16-8+.
What are the key properties of (E)-N-[(3-fluorophenyl)methyl]-N'-[(2-methylpropan-2-yl)oxy]ethane-1,2-diimine?
(E)-N-[(3-fluorophenyl)methyl]-N'-[(2-methylpropan-2-yl)oxy]ethane-1,2-diimine has a molecular weight of 236.29 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3-fluorophenyl)methyl]-N'-[(2-methylpropan-2-yl)oxy]ethane-1,2-diimine is sourced from PubChem (CID 172983284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).