ethyl 2-(2,6-dimethylmorpholin-4-yl)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate

C17H22F3N3O3 — CID 4152689

IUPACethyl 2-(2,6-dimethylmorpholin-4-yl)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate
SMILESCCOC(=O)C(=NNc1cccc(C(F)(F)F)c1)N1CC(C)OC(C)C1
InChIInChI=1S/C17H22F3N3O3/c1-4-25-16(24)15(23-9-11(2)26-12(3)10-23)22-21-14-7-5-6-13(8-14)17(18,19)20/h5-8,11-12,21H,4,9-10H2,1-3H3
InChIKeyMQBOUQSQCFHLAK-UHFFFAOYSA-N
MW373.38 g/mol
LogP3.10
Rot. Bonds3

About ethyl 2-(2,6-dimethylmorpholin-4-yl)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate

ethyl 2-(2,6-dimethylmorpholin-4-yl)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate (PubChem CID 4152689) has the molecular formula C17H22F3N3O3 and a molecular weight of 373.38 g/mol. Its IUPAC name is ethyl 2-(2,6-dimethylmorpholin-4-yl)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate.

Molecular Properties

Compound Nameethyl 2-(2,6-dimethylmorpholin-4-yl)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate
PubChem CID4152689
Molecular FormulaC17H22F3N3O3
Molecular Weight373.38 g/mol
Exact Mass373.16
IUPAC Nameethyl 2-(2,6-dimethylmorpholin-4-yl)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate
SMILESCCOC(=O)C(=NNc1cccc(C(F)(F)F)c1)N1CC(C)OC(C)C1
InChIInChI=1S/C17H22F3N3O3/c1-4-25-16(24)15(23-9-11(2)26-12(3)10-23)22-21-14-7-5-6-13(8-14)17(18,19)20/h5-8,11-12,21H,4,9-10H2,1-3H3
InChIKeyMQBOUQSQCFHLAK-UHFFFAOYSA-N
XLogP3.10
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-pyrrolidin-1-yl-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 2309713
ethyl 2-piperidin-1-yl-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 4246663
ethyl 2-morpholin-4-yl-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 2308619
ethyl (2Z)-2-(2,6-dimethylpiperidin-1-yl)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 6517199
ethyl (2Z)-2-[(4-bromophenyl)hydrazinylidene]-2-(2,6-dimethylmorpholin-4-yl)acetate
CID 6024677
ethyl 2-(2-ethylpiperidin-1-yl)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 4101146
ethyl 2-[(2S)-2-ethylpiperidin-1-yl]-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 2316158
ethyl 2-chloro-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 2761310
ethyl (2E)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetate
CID 6264442
ethyl (2Z)-2-[(2,5-dichlorophenyl)hydrazinylidene]-2-(2,6-dimethylmorpholin-4-yl)acetate
CID 6534671
2,6-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxamide
CID 51274160
ethyl 4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate
CID 3784054

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,6-dimethylmorpholin-4-yl)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate?
The IUPAC name of ethyl 2-(2,6-dimethylmorpholin-4-yl)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate (CID 4152689) is ethyl 2-(2,6-dimethylmorpholin-4-yl)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate.
What is the SMILES notation for ethyl 2-(2,6-dimethylmorpholin-4-yl)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate?
The canonical SMILES for ethyl 2-(2,6-dimethylmorpholin-4-yl)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate is CCOC(=O)C(=NNc1cccc(C(F)(F)F)c1)N1CC(C)OC(C)C1.
What is the InChIKey of ethyl 2-(2,6-dimethylmorpholin-4-yl)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate?
The InChIKey is MQBOUQSQCFHLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O3/c1-4-25-16(24)15(23-9-11(2)26-12(3)10-23)22-21-14-7-5-6-13(8-14)17(18,19)20/h5-8,11-12,21H,4,9-10H2,1-3H3.
What are the key properties of ethyl 2-(2,6-dimethylmorpholin-4-yl)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate?
ethyl 2-(2,6-dimethylmorpholin-4-yl)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate has a molecular weight of 373.38 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,6-dimethylmorpholin-4-yl)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate is sourced from PubChem (CID 4152689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).