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

C21H19F3N4O2 — CID 139785194

IUPACN-[[2-[C-(4,5-dihydro-1,2-oxazol-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]-1-[4-(trifluoromethyl)phenyl]ethanimine
SMILESCON=C(C1=NOCC1)c1ccccc1C=NN=C(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19F3N4O2/c1-14(15-7-9-17(10-8-15)21(22,23)24)26-25-13-16-5-3-4-6-18(16)20(28-29-2)19-11-12-30-27-19/h3-10,13H,11-12H2,1-2H3
InChIKeyCPTAEZQJEKHSKG-UHFFFAOYSA-N
MW416.40 g/mol
LogP4.68
Rot. Bonds6

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

N-[[2-[C-(4,5-dihydro-1,2-oxazol-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]-1-[4-(trifluoromethyl)phenyl]ethanimine (PubChem CID 139785194) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is N-[[2-[C-(4,5-dihydro-1,2-oxazol-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]-1-[4-(trifluoromethyl)phenyl]ethanimine.

Molecular Properties

Compound NameN-[[2-[C-(4,5-dihydro-1,2-oxazol-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]-1-[4-(trifluoromethyl)phenyl]ethanimine
PubChem CID139785194
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC NameN-[[2-[C-(4,5-dihydro-1,2-oxazol-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]-1-[4-(trifluoromethyl)phenyl]ethanimine
SMILESCON=C(C1=NOCC1)c1ccccc1C=NN=C(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19F3N4O2/c1-14(15-7-9-17(10-8-15)21(22,23)24)26-25-13-16-5-3-4-6-18(16)20(28-29-2)19-11-12-30-27-19/h3-10,13H,11-12H2,1-2H3
InChIKeyCPTAEZQJEKHSKG-UHFFFAOYSA-N
XLogP4.68
TPSA67.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
[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
[2-[N-methoxy-C-[4-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]methanol
CID 139855113
2-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxyethanol
CID 173297287
1,1,1,3,3,3-hexafluoro-2-[4-[(Z)-N-methoxy-C-phenylcarbonimidoyl]phenyl]propan-2-ol
CID 10134172
N-phenyl-1-[4-(trifluoromethyl)phenyl]ethanimine
CID 11300013
N-phenyl-1-[4-(trifluoromethyl)phenyl]ethan(15N)imine
CID 177400507
2-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylideneamino]oxyethanol
CID 54338999
methyl 2-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]benzoate
CID 8974838
(E)-3-[(E)-[2-[(E)-C-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]oxy-N-methoxybutan-2-imine
CID 59964797
1,1-diphenyl-N-[[2-(trifluoromethyl)phenyl]methylideneamino]methanimine
CID 2460827

Frequently Asked Questions

What is the IUPAC name of N-[[2-[C-(4,5-dihydro-1,2-oxazol-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]-1-[4-(trifluoromethyl)phenyl]ethanimine?
The IUPAC name of N-[[2-[C-(4,5-dihydro-1,2-oxazol-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]-1-[4-(trifluoromethyl)phenyl]ethanimine (CID 139785194) is N-[[2-[C-(4,5-dihydro-1,2-oxazol-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]-1-[4-(trifluoromethyl)phenyl]ethanimine.
What is the SMILES notation for N-[[2-[C-(4,5-dihydro-1,2-oxazol-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]-1-[4-(trifluoromethyl)phenyl]ethanimine?
The canonical SMILES for N-[[2-[C-(4,5-dihydro-1,2-oxazol-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]-1-[4-(trifluoromethyl)phenyl]ethanimine is CON=C(C1=NOCC1)c1ccccc1C=NN=C(C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[[2-[C-(4,5-dihydro-1,2-oxazol-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]-1-[4-(trifluoromethyl)phenyl]ethanimine?
The InChIKey is CPTAEZQJEKHSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c1-14(15-7-9-17(10-8-15)21(22,23)24)26-25-13-16-5-3-4-6-18(16)20(28-29-2)19-11-12-30-27-19/h3-10,13H,11-12H2,1-2H3.
What are the key properties of N-[[2-[C-(4,5-dihydro-1,2-oxazol-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]-1-[4-(trifluoromethyl)phenyl]ethanimine?
N-[[2-[C-(4,5-dihydro-1,2-oxazol-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]-1-[4-(trifluoromethyl)phenyl]ethanimine has a molecular weight of 416.40 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[C-(4,5-dihydro-1,2-oxazol-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]-1-[4-(trifluoromethyl)phenyl]ethanimine is sourced from PubChem (CID 139785194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).