(E)-N-[(E)-[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]-1-[3-(trifluoromethyl)phenyl]ethanimine

C21H19F3N4O3 — CID 22091285

IUPAC(E)-N-[(E)-[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]-1-[3-(trifluoromethyl)phenyl]ethanimine
SMILESCO/N=C(/C1=NOCCO1)c1ccccc1/C=N/N=C(\C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H19F3N4O3/c1-14(15-7-5-8-17(12-15)21(22,23)24)26-25-13-16-6-3-4-9-18(16)19(27-29-2)20-28-31-11-10-30-20/h3-9,12-13H,10-11H2,1-2H3/b25-13+,26-14+,27-19+
InChIKeyDWOSZXWCDHBZRE-WSGDYORYSA-N
MW432.40 g/mol
LogP4.26
Rot. Bonds6

About (E)-N-[(E)-[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]-1-[3-(trifluoromethyl)phenyl]ethanimine

(E)-N-[(E)-[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]-1-[3-(trifluoromethyl)phenyl]ethanimine (PubChem CID 22091285) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is (E)-N-[(E)-[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]-1-[3-(trifluoromethyl)phenyl]ethanimine.

Molecular Properties

Compound Name(E)-N-[(E)-[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]-1-[3-(trifluoromethyl)phenyl]ethanimine
PubChem CID22091285
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC Name(E)-N-[(E)-[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]-1-[3-(trifluoromethyl)phenyl]ethanimine
SMILESCO/N=C(/C1=NOCCO1)c1ccccc1/C=N/N=C(\C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H19F3N4O3/c1-14(15-7-5-8-17(12-15)21(22,23)24)26-25-13-16-6-3-4-9-18(16)19(27-29-2)20-28-31-11-10-30-20/h3-9,12-13H,10-11H2,1-2H3/b25-13+,26-14+,27-19+
InChIKeyDWOSZXWCDHBZRE-WSGDYORYSA-N
XLogP4.26
TPSA77.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-N-[(E)-[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]-1-[3-(trifluoromethyl)phenyl]ethanimine with MolForge

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Related Compounds

N-[[2-[C-(4,5-dihydro-1,2-oxazol-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]-1-[4-(trifluoromethyl)phenyl]ethanimine
CID 139785194
[2-[C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl] 3-[3-(trifluoromethyl)phenyl]but-2-enoate
CID 72608905
1-(3,4-dichlorophenyl)-N-[[2-[N-methoxy-C-(1-methylimidazol-2-yl)carbonimidoyl]phenyl]methylideneamino]ethanimine
CID 139888138
1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxyethanimine
CID 72509688
(1E)-1-methoxyimino-1-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]propan-2-one
CID 59868630
methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate;2H-triazole
CID 174906541
N-[[2-[C-(4,5-dihydro-1H-imidazol-2-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-1-[3-(trifluoromethyl)phenyl]ethenamine
CID 57081430
(1Z)-1-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxyimino]-1-[3-(trifluoromethyl)phenyl]propan-2-one;N-methylformamide
CID 157024450
methyl (E)-3-methylsulfanyl-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]prop-2-enoate
CID 11826010
(2E)-2-methoxyimino-2-[3-methyl-2-[[(Z)-[2-oxo-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxymethyl]phenyl]acetaldehyde
CID 157024229
dihydroxy(oxo)azanium;2-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]guanidine
CID 126960444
2-bromo-N-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]benzamide
CID 5050427

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(E)-[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]-1-[3-(trifluoromethyl)phenyl]ethanimine?
The IUPAC name of (E)-N-[(E)-[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]-1-[3-(trifluoromethyl)phenyl]ethanimine (CID 22091285) is (E)-N-[(E)-[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]-1-[3-(trifluoromethyl)phenyl]ethanimine.
What is the SMILES notation for (E)-N-[(E)-[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]-1-[3-(trifluoromethyl)phenyl]ethanimine?
The canonical SMILES for (E)-N-[(E)-[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]-1-[3-(trifluoromethyl)phenyl]ethanimine is CO/N=C(/C1=NOCCO1)c1ccccc1/C=N/N=C(\C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-N-[(E)-[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]-1-[3-(trifluoromethyl)phenyl]ethanimine?
The InChIKey is DWOSZXWCDHBZRE-WSGDYORYSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c1-14(15-7-5-8-17(12-15)21(22,23)24)26-25-13-16-6-3-4-9-18(16)19(27-29-2)20-28-31-11-10-30-20/h3-9,12-13H,10-11H2,1-2H3/b25-13+,26-14+,27-19+.
What are the key properties of (E)-N-[(E)-[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]-1-[3-(trifluoromethyl)phenyl]ethanimine?
(E)-N-[(E)-[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]-1-[3-(trifluoromethyl)phenyl]ethanimine has a molecular weight of 432.40 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]-1-[3-(trifluoromethyl)phenyl]ethanimine is sourced from PubChem (CID 22091285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).