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

C21H19F3N4O3 — CID 59942470

IUPACmethyl (2E)-N-cyano-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidate
SMILESCO/N=C(C(=N/C#N)/OC)\c1ccccc1CO/N=C(\C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H19F3N4O3/c1-14(15-8-6-9-17(11-15)21(22,23)24)27-31-12-16-7-4-5-10-18(16)19(28-30-3)20(29-2)26-13-25/h4-11H,12H2,1-3H3/b26-20-,27-14+,28-19+
InChIKeyKTMRCAUFENFGBK-ZNEHATIWSA-N
MW432.40 g/mol
LogP4.52
Rot. Bonds7

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

methyl (2E)-N-cyano-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidate (PubChem CID 59942470) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is methyl (2E)-N-cyano-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidate.

Molecular Properties

Compound Namemethyl (2E)-N-cyano-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidate
PubChem CID59942470
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC Namemethyl (2E)-N-cyano-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidate
SMILESCO/N=C(C(=N/C#N)/OC)\c1ccccc1CO/N=C(\C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H19F3N4O3/c1-14(15-8-6-9-17(11-15)21(22,23)24)27-31-12-16-7-4-5-10-18(16)19(28-30-3)20(29-2)26-13-25/h4-11H,12H2,1-3H3/b26-20-,27-14+,28-19+
InChIKeyKTMRCAUFENFGBK-ZNEHATIWSA-N
XLogP4.52
TPSA88.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'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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Related Compounds

Trifloxystrobin
CID 11664966
Methyl (2E)-(methoxyimino)(2-((((Z)-(1-(3-(trifluoromethyl)phenyl)ethylidene)amino)oxy)methyl)phenyl)acetate
CID 5493321
Methyl (2Z)-(methoxyimino)(2-((((E)-(1-(3-(trifluoromethyl)phenyl)ethylidene)amino)oxy)methyl)phenyl)acetate
CID 9578570
methyl (2E)-2-methoxyimino-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
CID 141391089
Methyl (methoxyimino)(2-((((1-(3-(trifluoromethyl)phenyl)ethylidene)amino)oxy)methyl)phenyl)acetate
CID 213016
Methyl (2Z)-(methoxyimino)(2-((((Z)-(1-(3-(trifluoromethyl)phenyl)ethylidene)amino)oxy)methyl)phenyl)acetate
CID 53627428
2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzonitrile
CID 155884396
methyl (1Z)-N-[[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidate
CID 25023683
methyl N-[[2-[C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidate
CID 91347958
methyl (2E)-2-methoxyimino-2-[2-methyl-6-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
CID 11080338
(2Z)-N-methoxy-2-methoxyimino-N'-methyl-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidamide
CID 15240323
2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetonitrile
CID 15790158

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-N-cyano-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidate?
The IUPAC name of methyl (2E)-N-cyano-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidate (CID 59942470) is methyl (2E)-N-cyano-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidate.
What is the SMILES notation for methyl (2E)-N-cyano-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidate?
The canonical SMILES for methyl (2E)-N-cyano-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidate is CO/N=C(C(=N/C#N)/OC)\c1ccccc1CO/N=C(\C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl (2E)-N-cyano-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidate?
The InChIKey is KTMRCAUFENFGBK-ZNEHATIWSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c1-14(15-8-6-9-17(11-15)21(22,23)24)27-31-12-16-7-4-5-10-18(16)19(28-30-3)20(29-2)26-13-25/h4-11H,12H2,1-3H3/b26-20-,27-14+,28-19+.
What are the key properties of methyl (2E)-N-cyano-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidate?
methyl (2E)-N-cyano-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidate has a molecular weight of 432.40 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-N-cyano-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidate is sourced from PubChem (CID 59942470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).