methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidate

C20H20F3N3O3 — CID 59942473

IUPACmethyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidate
SMILES[H]/N=C(OC)/C(=N/OC)c1ccccc1CO/N=C(\C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H20F3N3O3/c1-13(14-8-6-9-16(11-14)20(21,22)23)25-29-12-15-7-4-5-10-17(15)18(26-28-3)19(24)27-2/h4-11,24H,12H2,1-3H3/b24-19-,25-13+,26-18+
InChIKeyYYTCOUJDLQBWDF-PTAXNXFYSA-N
MW407.39 g/mol
LogP4.62
Rot. Bonds7

About methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidate

methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidate (PubChem CID 59942473) has the molecular formula C20H20F3N3O3 and a molecular weight of 407.39 g/mol. Its IUPAC name is methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidate.

Molecular Properties

Compound Namemethyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidate
PubChem CID59942473
Molecular FormulaC20H20F3N3O3
Molecular Weight407.39 g/mol
Exact Mass407.15
IUPAC Namemethyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidate
SMILES[H]/N=C(OC)/C(=N/OC)c1ccccc1CO/N=C(\C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H20F3N3O3/c1-13(14-8-6-9-16(11-14)20(21,22)23)25-29-12-15-7-4-5-10-17(15)18(26-28-3)19(24)27-2/h4-11,24H,12H2,1-3H3/b24-19-,25-13+,26-18+
InChIKeyYYTCOUJDLQBWDF-PTAXNXFYSA-N
XLogP4.62
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidate?
The IUPAC name of methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidate (CID 59942473) is methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidate.
What is the SMILES notation for methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidate?
The canonical SMILES for methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidate is [H]/N=C(OC)/C(=N/OC)c1ccccc1CO/N=C(\C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidate?
The InChIKey is YYTCOUJDLQBWDF-PTAXNXFYSA-N. The full InChI is InChI=1S/C20H20F3N3O3/c1-13(14-8-6-9-16(11-14)20(21,22)23)25-29-12-15-7-4-5-10-17(15)18(26-28-3)19(24)27-2/h4-11,24H,12H2,1-3H3/b24-19-,25-13+,26-18+.
What are the key properties of methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidate?
methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidate has a molecular weight of 407.39 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidate is sourced from PubChem (CID 59942473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).