ethyl (2E)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetate

C21H28F3N3O2 — CID 6264442

IUPACethyl (2E)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetate
SMILESCCOC(=O)/C(=N\Nc1cccc(C(F)(F)F)c1)N1CC2(C)CC1CC(C)(C)C2
InChIInChI=1S/C21H28F3N3O2/c1-5-29-18(28)17(26-25-15-8-6-7-14(9-15)21(22,23)24)27-13-20(4)11-16(27)10-19(2,3)12-20/h6-9,16,25H,5,10-13H2,1-4H3/b26-17+
InChIKeyMGVMLFDIOQVANU-YZSQISJMSA-N
MW411.47 g/mol
LogP4.89
Rot. Bonds3

About ethyl (2E)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetate

ethyl (2E)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetate (PubChem CID 6264442) has the molecular formula C21H28F3N3O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is ethyl (2E)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetate
PubChem CID6264442
Molecular FormulaC21H28F3N3O2
Molecular Weight411.47 g/mol
Exact Mass411.21
IUPAC Nameethyl (2E)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetate
SMILESCCOC(=O)/C(=N\Nc1cccc(C(F)(F)F)c1)N1CC2(C)CC1CC(C)(C)C2
InChIInChI=1S/C21H28F3N3O2/c1-5-29-18(28)17(26-25-15-8-6-7-14(9-15)21(22,23)24)27-13-20(4)11-16(27)10-19(2,3)12-20/h6-9,16,25H,5,10-13H2,1-4H3/b26-17+
InChIKeyMGVMLFDIOQVANU-YZSQISJMSA-N
XLogP4.89
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(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-piperidin-1-yl-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 4246663
ethyl (2Z)-2-(2,6-dimethylpiperidin-1-yl)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 6517199
ethyl 2-(2,6-dimethylmorpholin-4-yl)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 4152689
ethyl 2-morpholin-4-yl-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 2308619
ethyl 2-chloro-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 2761310
1-[1-oxo-3-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 42704852
N-(3-fluorophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 108893974
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluorobenzoate
CID 7758828
3-(8-methylimidazo[1,2-a]pyridin-3-yl)-3-[3-(trifluoromethyl)phenyl]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-1-one
CID 4257059

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetate?
The IUPAC name of ethyl (2E)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetate (CID 6264442) is ethyl (2E)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetate.
What is the SMILES notation for ethyl (2E)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetate?
The canonical SMILES for ethyl (2E)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetate is CCOC(=O)/C(=N\Nc1cccc(C(F)(F)F)c1)N1CC2(C)CC1CC(C)(C)C2.
What is the InChIKey of ethyl (2E)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetate?
The InChIKey is MGVMLFDIOQVANU-YZSQISJMSA-N. The full InChI is InChI=1S/C21H28F3N3O2/c1-5-29-18(28)17(26-25-15-8-6-7-14(9-15)21(22,23)24)27-13-20(4)11-16(27)10-19(2,3)12-20/h6-9,16,25H,5,10-13H2,1-4H3/b26-17+.
What are the key properties of ethyl (2E)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetate?
ethyl (2E)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetate has a molecular weight of 411.47 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetate is sourced from PubChem (CID 6264442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).