2-methoxy-N-methyl-2-nitroso-1-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimine

C20H20F3N3O3 — CID 91441739

IUPAC2-methoxy-N-methyl-2-nitroso-1-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimine
SMILESC/N=C(/c1ccccc1CON=C(C)c1cccc(C(F)(F)F)c1)C(N=O)OC
InChIInChI=1S/C20H20F3N3O3/c1-13(14-8-6-9-16(11-14)20(21,22)23)26-29-12-15-7-4-5-10-17(15)18(24-2)19(25-27)28-3/h4-11,19H,12H2,1-3H3/b24-18-,26-13?
InChIKeyJEDYGXIRYDADEZ-CSSURQAASA-N
MW407.39 g/mol
LogP4.80
Rot. Bonds8

About 2-methoxy-N-methyl-2-nitroso-1-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimine

2-methoxy-N-methyl-2-nitroso-1-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimine (PubChem CID 91441739) has the molecular formula C20H20F3N3O3 and a molecular weight of 407.39 g/mol. Its IUPAC name is 2-methoxy-N-methyl-2-nitroso-1-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimine.

Molecular Properties

Compound Name2-methoxy-N-methyl-2-nitroso-1-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimine
PubChem CID91441739
Molecular FormulaC20H20F3N3O3
Molecular Weight407.39 g/mol
Exact Mass407.15
IUPAC Name2-methoxy-N-methyl-2-nitroso-1-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimine
SMILESC/N=C(/c1ccccc1CON=C(C)c1cccc(C(F)(F)F)c1)C(N=O)OC
InChIInChI=1S/C20H20F3N3O3/c1-13(14-8-6-9-16(11-14)20(21,22)23)26-29-12-15-7-4-5-10-17(15)18(24-2)19(25-27)28-3/h4-11,19H,12H2,1-3H3/b24-18-,26-13?
InChIKeyJEDYGXIRYDADEZ-CSSURQAASA-N
XLogP4.80
TPSA72.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 54.80
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

methoxymethane;methyl 2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]prop-2-enoate
CID 142494403
methyl 2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
CID 85447593
methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate;2H-triazole
CID 174906541
2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetonitrile
CID 85447592
methyl (E)-3-methylsulfanyl-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]prop-2-enoate
CID 11826010
2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzonitrile
CID 165365622
[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl] (2E)-2-methoxyiminopropanoate
CID 142779229
methyl 2-[2-[[1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 165361883
4-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazolidine-3,5-dione
CID 142032496
(2E)-2-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]phenyl]methoxyimino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 172919111
2-[2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-4H-1,2,4-triazol-3-one
CID 152751574
1-methyl-4-[2-methyl-6-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 154025432

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-methyl-2-nitroso-1-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimine?
The IUPAC name of 2-methoxy-N-methyl-2-nitroso-1-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimine (CID 91441739) is 2-methoxy-N-methyl-2-nitroso-1-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimine.
What is the SMILES notation for 2-methoxy-N-methyl-2-nitroso-1-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimine?
The canonical SMILES for 2-methoxy-N-methyl-2-nitroso-1-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimine is C/N=C(/c1ccccc1CON=C(C)c1cccc(C(F)(F)F)c1)C(N=O)OC.
What is the InChIKey of 2-methoxy-N-methyl-2-nitroso-1-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimine?
The InChIKey is JEDYGXIRYDADEZ-CSSURQAASA-N. The full InChI is InChI=1S/C20H20F3N3O3/c1-13(14-8-6-9-16(11-14)20(21,22)23)26-29-12-15-7-4-5-10-17(15)18(24-2)19(25-27)28-3/h4-11,19H,12H2,1-3H3/b24-18-,26-13?.
What are the key properties of 2-methoxy-N-methyl-2-nitroso-1-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimine?
2-methoxy-N-methyl-2-nitroso-1-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimine has a molecular weight of 407.39 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-methyl-2-nitroso-1-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimine is sourced from PubChem (CID 91441739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).