(E)-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]ethanimine

C20H21F3N2O2 — CID 157023940

IUPAC(E)-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]ethanimine
SMILESCO/N=C(/C)c1cccc(C)c1CO/N=C(\C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H21F3N2O2/c1-13-6-5-7-18(15(3)24-26-4)19(13)12-27-25-14(2)16-8-10-17(11-9-16)20(21,22)23/h5-11H,12H2,1-4H3/b24-15-,25-14+
InChIKeyYCZVSRYJSYBJLI-AVNGBLQDSA-N
MW378.39 g/mol
LogP5.33
Rot. Bonds6

About (E)-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]ethanimine

(E)-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]ethanimine (PubChem CID 157023940) has the molecular formula C20H21F3N2O2 and a molecular weight of 378.39 g/mol. Its IUPAC name is (E)-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]ethanimine.

Molecular Properties

Compound Name(E)-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]ethanimine
PubChem CID157023940
Molecular FormulaC20H21F3N2O2
Molecular Weight378.39 g/mol
Exact Mass378.16
IUPAC Name(E)-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]ethanimine
SMILESCO/N=C(/C)c1cccc(C)c1CO/N=C(\C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H21F3N2O2/c1-13-6-5-7-18(15(3)24-26-4)19(13)12-27-25-14(2)16-8-10-17(11-9-16)20(21,22)23/h5-11H,12H2,1-4H3/b24-15-,25-14+
InChIKeyYCZVSRYJSYBJLI-AVNGBLQDSA-N
XLogP5.33
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.39
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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)-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]ethanimine?
The IUPAC name of (E)-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]ethanimine (CID 157023940) is (E)-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]ethanimine.
What is the SMILES notation for (E)-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]ethanimine?
The canonical SMILES for (E)-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]ethanimine is CO/N=C(/C)c1cccc(C)c1CO/N=C(\C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]ethanimine?
The InChIKey is YCZVSRYJSYBJLI-AVNGBLQDSA-N. The full InChI is InChI=1S/C20H21F3N2O2/c1-13-6-5-7-18(15(3)24-26-4)19(13)12-27-25-14(2)16-8-10-17(11-9-16)20(21,22)23/h5-11H,12H2,1-4H3/b24-15-,25-14+.
What are the key properties of (E)-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]ethanimine?
(E)-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]ethanimine has a molecular weight of 378.39 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]ethanimine is sourced from PubChem (CID 157023940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).