methyl 2-methoxyimino-2-[2-[C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]ethanimidate

C19H18F3N3O3 — CID 54048546

IUPACmethyl 2-methoxyimino-2-[2-[C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]ethanimidate
SMILES[H]/N=C(\OC)C(=NOC)c1ccccc1C(C)=NOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H18F3N3O3/c1-12(24-28-14-8-6-7-13(11-14)19(20,21)22)15-9-4-5-10-16(15)17(25-27-3)18(23)26-2/h4-11,23H,1-3H3/b23-18-,24-12?,25-17?
InChIKeyLRGKHULZASBBKO-KOBMEJQPSA-N
MW393.37 g/mol
LogP4.48
Rot. Bonds6

About methyl 2-methoxyimino-2-[2-[C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]ethanimidate

methyl 2-methoxyimino-2-[2-[C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]ethanimidate (PubChem CID 54048546) has the molecular formula C19H18F3N3O3 and a molecular weight of 393.37 g/mol. Its IUPAC name is methyl 2-methoxyimino-2-[2-[C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]ethanimidate.

Molecular Properties

Compound Namemethyl 2-methoxyimino-2-[2-[C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]ethanimidate
PubChem CID54048546
Molecular FormulaC19H18F3N3O3
Molecular Weight393.37 g/mol
Exact Mass393.13
IUPAC Namemethyl 2-methoxyimino-2-[2-[C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]ethanimidate
SMILES[H]/N=C(\OC)C(=NOC)c1ccccc1C(C)=NOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H18F3N3O3/c1-12(24-28-14-8-6-7-13(11-14)19(20,21)22)15-9-4-5-10-16(15)17(25-27-3)18(23)26-2/h4-11,23H,1-3H3/b23-18-,24-12?,25-17?
InChIKeyLRGKHULZASBBKO-KOBMEJQPSA-N
XLogP4.48
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 54.48
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 2-methoxyimino-2-[2-[C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]ethanimidate?
The IUPAC name of methyl 2-methoxyimino-2-[2-[C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]ethanimidate (CID 54048546) is methyl 2-methoxyimino-2-[2-[C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]ethanimidate.
What is the SMILES notation for methyl 2-methoxyimino-2-[2-[C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]ethanimidate?
The canonical SMILES for methyl 2-methoxyimino-2-[2-[C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]ethanimidate is [H]/N=C(\OC)C(=NOC)c1ccccc1C(C)=NOc1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-methoxyimino-2-[2-[C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]ethanimidate?
The InChIKey is LRGKHULZASBBKO-KOBMEJQPSA-N. The full InChI is InChI=1S/C19H18F3N3O3/c1-12(24-28-14-8-6-7-13(11-14)19(20,21)22)15-9-4-5-10-16(15)17(25-27-3)18(23)26-2/h4-11,23H,1-3H3/b23-18-,24-12?,25-17?.
What are the key properties of methyl 2-methoxyimino-2-[2-[C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]ethanimidate?
methyl 2-methoxyimino-2-[2-[C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]ethanimidate has a molecular weight of 393.37 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxyimino-2-[2-[C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]ethanimidate is sourced from PubChem (CID 54048546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).