2-methoxyimino-N'-methyl-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidamide

C20H21F3N4O2 — CID 72602325

IUPAC2-methoxyimino-N'-methyl-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidamide
SMILESC/N=C(\N)C(=NOC)c1ccccc1CON=C(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H21F3N4O2/c1-13(14-8-6-9-16(11-14)20(21,22)23)26-29-12-15-7-4-5-10-17(15)18(27-28-3)19(24)25-2/h4-11H,12H2,1-3H3,(H2,24,25)
InChIKeyHEHVVXGDICKVAU-UHFFFAOYSA-N
MW406.41 g/mol
LogP3.98
Rot. Bonds7

About 2-methoxyimino-N'-methyl-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidamide

2-methoxyimino-N'-methyl-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidamide (PubChem CID 72602325) has the molecular formula C20H21F3N4O2 and a molecular weight of 406.41 g/mol. Its IUPAC name is 2-methoxyimino-N'-methyl-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidamide.

Molecular Properties

Compound Name2-methoxyimino-N'-methyl-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidamide
PubChem CID72602325
Molecular FormulaC20H21F3N4O2
Molecular Weight406.41 g/mol
Exact Mass406.16
IUPAC Name2-methoxyimino-N'-methyl-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidamide
SMILESC/N=C(\N)C(=NOC)c1ccccc1CON=C(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H21F3N4O2/c1-13(14-8-6-9-16(11-14)20(21,22)23)26-29-12-15-7-4-5-10-17(15)18(27-28-3)19(24)25-2/h4-11H,12H2,1-3H3,(H2,24,25)
InChIKeyHEHVVXGDICKVAU-UHFFFAOYSA-N
XLogP3.98
TPSA81.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-methoxyimino-N'-methyl-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidamide?
The IUPAC name of 2-methoxyimino-N'-methyl-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidamide (CID 72602325) is 2-methoxyimino-N'-methyl-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidamide.
What is the SMILES notation for 2-methoxyimino-N'-methyl-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidamide?
The canonical SMILES for 2-methoxyimino-N'-methyl-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidamide is C/N=C(\N)C(=NOC)c1ccccc1CON=C(C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methoxyimino-N'-methyl-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidamide?
The InChIKey is HEHVVXGDICKVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O2/c1-13(14-8-6-9-16(11-14)20(21,22)23)26-29-12-15-7-4-5-10-17(15)18(27-28-3)19(24)25-2/h4-11H,12H2,1-3H3,(H2,24,25).
What are the key properties of 2-methoxyimino-N'-methyl-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidamide?
2-methoxyimino-N'-methyl-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidamide has a molecular weight of 406.41 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyimino-N'-methyl-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidamide is sourced from PubChem (CID 72602325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).