(E)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]ethanimine

C20H20F4N2O3 — CID 157024503

IUPAC(E)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]ethanimine
SMILESCO/N=C(/C)c1cccc(C)c1CO/N=C(\C)c1ccc(OC(F)(F)F)cc1F
InChIInChI=1S/C20H20F4N2O3/c1-12-6-5-7-16(13(2)25-27-4)18(12)11-28-26-14(3)17-9-8-15(10-19(17)21)29-20(22,23)24/h5-10H,11H2,1-4H3/b25-13-,26-14+
InChIKeyDLRJOYFCGZYMFZ-KGRJIBJCSA-N
MW412.38 g/mol
LogP5.34
Rot. Bonds7

About (E)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]ethanimine

(E)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]ethanimine (PubChem CID 157024503) has the molecular formula C20H20F4N2O3 and a molecular weight of 412.38 g/mol. Its IUPAC name is (E)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]ethanimine.

Molecular Properties

Compound Name(E)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]ethanimine
PubChem CID157024503
Molecular FormulaC20H20F4N2O3
Molecular Weight412.38 g/mol
Exact Mass412.14
IUPAC Name(E)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]ethanimine
SMILESCO/N=C(/C)c1cccc(C)c1CO/N=C(\C)c1ccc(OC(F)(F)F)cc1F
InChIInChI=1S/C20H20F4N2O3/c1-12-6-5-7-16(13(2)25-27-4)18(12)11-28-26-14(3)17-9-8-15(10-19(17)21)29-20(22,23)24/h5-10H,11H2,1-4H3/b25-13-,26-14+
InChIKeyDLRJOYFCGZYMFZ-KGRJIBJCSA-N
XLogP5.34
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.38
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-[[(E)-1-[2-chloro-4-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]-N-methoxy-N',3-dimethylbenzenecarboximidamide
CID 157023822
chloromethane;N-fluoro-N'-methoxy-N,3-dimethyl-2-[[(E)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]benzenecarboximidamide
CID 157024500
(2E)-2-[2-[[(E)-1-[4-fluoro-2-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 157024148
2-[2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetic acid
CID 175357372
methyl (2E)-2-[2-[[(E)-1-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157023858
(2E)-2-[2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-1-(methylamino)ethanol
CID 166813518
methyl (2E)-2-[2-[[(E)-1-(2,3-difluoro-5-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 166815558
(E)-1-(2-fluoro-4-methoxyphenyl)-N-methoxyethanimine
CID 135075443
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-4-[4-(trifluoromethoxy)phenyl]but-3-yn-2-ylideneamino]oxymethyl]phenyl]acetate
CID 162385187
(Z)-1-[2-[[(E)-1-(3-fluoro-2-pyridinyl)ethylideneamino]oxymethyl]-3-methylphenyl]-N-methoxyethanimine;formamide
CID 162729209
methyl (2E)-2-[2-[[(E)-1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024413
(1Z)-1-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxyimino]-1-[3-(trifluoromethyl)phenyl]propan-2-one;N-methylformamide
CID 157024450

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]ethanimine?
The IUPAC name of (E)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]ethanimine (CID 157024503) is (E)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]ethanimine.
What is the SMILES notation for (E)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]ethanimine?
The canonical SMILES for (E)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]ethanimine is CO/N=C(/C)c1cccc(C)c1CO/N=C(\C)c1ccc(OC(F)(F)F)cc1F.
What is the InChIKey of (E)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]ethanimine?
The InChIKey is DLRJOYFCGZYMFZ-KGRJIBJCSA-N. The full InChI is InChI=1S/C20H20F4N2O3/c1-12-6-5-7-16(13(2)25-27-4)18(12)11-28-26-14(3)17-9-8-15(10-19(17)21)29-20(22,23)24/h5-10H,11H2,1-4H3/b25-13-,26-14+.
What are the key properties of (E)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]ethanimine?
(E)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]ethanimine has a molecular weight of 412.38 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]ethanimine is sourced from PubChem (CID 157024503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).