1-N,2-N-diethoxy-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propane-1,2-diimine

C21H23F3N2O3 — CID 20684496

IUPAC1-N,2-N-diethoxy-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propane-1,2-diimine
SMILESCCO/N=C(C)/C(=N/OCC)c1ccc(OCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H23F3N2O3/c1-4-28-25-15(3)20(26-29-5-2)17-9-11-19(12-10-17)27-14-16-7-6-8-18(13-16)21(22,23)24/h6-13H,4-5,14H2,1-3H3/b25-15+,26-20-
InChIKeyFEHAEEUUXZCQOB-PTQXYTRWSA-N
MW408.42 g/mol
LogP5.44
Rot. Bonds9

About 1-N,2-N-diethoxy-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propane-1,2-diimine

1-N,2-N-diethoxy-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propane-1,2-diimine (PubChem CID 20684496) has the molecular formula C21H23F3N2O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is 1-N,2-N-diethoxy-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propane-1,2-diimine.

Molecular Properties

Compound Name1-N,2-N-diethoxy-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propane-1,2-diimine
PubChem CID20684496
Molecular FormulaC21H23F3N2O3
Molecular Weight408.42 g/mol
Exact Mass408.17
IUPAC Name1-N,2-N-diethoxy-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propane-1,2-diimine
SMILESCCO/N=C(C)/C(=N/OCC)c1ccc(OCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H23F3N2O3/c1-4-28-25-15(3)20(26-29-5-2)17-9-11-19(12-10-17)27-14-16-7-6-8-18(13-16)21(22,23)24/h6-13H,4-5,14H2,1-3H3/b25-15+,26-20-
InChIKeyFEHAEEUUXZCQOB-PTQXYTRWSA-N
XLogP5.44
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.42
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5R)-5-benzyl-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole
CID 26433643
(5R)-5-benzyl-3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazole
CID 71561710
5-benzyl-3-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazole
CID 59544955
[Bis(4-methoxyphenyl)methylidene]hydrazine
CID 259399
1,2-bis(4-methoxyphenyl)ethanone O-acetyloxime
CID 5410067
(NZ)-N-[1-[25-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]ethylidene]hydroxylamine
CID 5756536
(5R)-3-(4-methoxyphenyl)-5-(2-phenylethyl)-4,5-dihydro-1,2-oxazole
CID 71561837
(5R)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole
CID 71562094
(5R)-3-(4-methoxyphenyl)-5-[(2-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole
CID 71562096
(5R)-3-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole
CID 71562210
2-(4-fluorophenoxy)-1-(4-methoxyphenyl)-1-ethanone O-methyloxime
CID 5523604
6-Methyl-2-phenyl-N-propyl-4H-chromen-4-imine
CID 1646129

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-diethoxy-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propane-1,2-diimine?
The IUPAC name of 1-N,2-N-diethoxy-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propane-1,2-diimine (CID 20684496) is 1-N,2-N-diethoxy-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propane-1,2-diimine.
What is the SMILES notation for 1-N,2-N-diethoxy-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propane-1,2-diimine?
The canonical SMILES for 1-N,2-N-diethoxy-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propane-1,2-diimine is CCO/N=C(C)/C(=N/OCC)c1ccc(OCc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-N,2-N-diethoxy-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propane-1,2-diimine?
The InChIKey is FEHAEEUUXZCQOB-PTQXYTRWSA-N. The full InChI is InChI=1S/C21H23F3N2O3/c1-4-28-25-15(3)20(26-29-5-2)17-9-11-19(12-10-17)27-14-16-7-6-8-18(13-16)21(22,23)24/h6-13H,4-5,14H2,1-3H3/b25-15+,26-20-.
What are the key properties of 1-N,2-N-diethoxy-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propane-1,2-diimine?
1-N,2-N-diethoxy-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propane-1,2-diimine has a molecular weight of 408.42 g/mol, XLogP of 5.44, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-diethoxy-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propane-1,2-diimine is sourced from PubChem (CID 20684496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).