ethyl (2E)-2-[bis(2-methoxyethyl)amino]-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate

C17H24F3N3O4 — CID 6112752

IUPACethyl (2E)-2-[bis(2-methoxyethyl)amino]-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate
SMILESCCOC(=O)/C(=N\Nc1cccc(C(F)(F)F)c1)N(CCOC)CCOC
InChIInChI=1S/C17H24F3N3O4/c1-4-27-16(24)15(23(8-10-25-2)9-11-26-3)22-21-14-7-5-6-13(12-14)17(18,19)20/h5-7,12,21H,4,8-11H2,1-3H3/b22-15+
InChIKeyMMTGUOIGHPHSLO-PXLXIMEGSA-N
MW391.39 g/mol
LogP2.59
Rot. Bonds9

About ethyl (2E)-2-[bis(2-methoxyethyl)amino]-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate

ethyl (2E)-2-[bis(2-methoxyethyl)amino]-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate (PubChem CID 6112752) has the molecular formula C17H24F3N3O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is ethyl (2E)-2-[bis(2-methoxyethyl)amino]-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[bis(2-methoxyethyl)amino]-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate
PubChem CID6112752
Molecular FormulaC17H24F3N3O4
Molecular Weight391.39 g/mol
Exact Mass391.17
IUPAC Nameethyl (2E)-2-[bis(2-methoxyethyl)amino]-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate
SMILESCCOC(=O)/C(=N\Nc1cccc(C(F)(F)F)c1)N(CCOC)CCOC
InChIInChI=1S/C17H24F3N3O4/c1-4-27-16(24)15(23(8-10-25-2)9-11-26-3)22-21-14-7-5-6-13(12-14)17(18,19)20/h5-7,12,21H,4,8-11H2,1-3H3/b22-15+
InChIKeyMMTGUOIGHPHSLO-PXLXIMEGSA-N
XLogP2.59
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[bis(2-methoxyethyl)amino]-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate?
The IUPAC name of ethyl (2E)-2-[bis(2-methoxyethyl)amino]-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate (CID 6112752) is ethyl (2E)-2-[bis(2-methoxyethyl)amino]-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[bis(2-methoxyethyl)amino]-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[bis(2-methoxyethyl)amino]-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate is CCOC(=O)/C(=N\Nc1cccc(C(F)(F)F)c1)N(CCOC)CCOC.
What is the InChIKey of ethyl (2E)-2-[bis(2-methoxyethyl)amino]-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate?
The InChIKey is MMTGUOIGHPHSLO-PXLXIMEGSA-N. The full InChI is InChI=1S/C17H24F3N3O4/c1-4-27-16(24)15(23(8-10-25-2)9-11-26-3)22-21-14-7-5-6-13(12-14)17(18,19)20/h5-7,12,21H,4,8-11H2,1-3H3/b22-15+.
What are the key properties of ethyl (2E)-2-[bis(2-methoxyethyl)amino]-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate?
ethyl (2E)-2-[bis(2-methoxyethyl)amino]-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate has a molecular weight of 391.39 g/mol, XLogP of 2.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[bis(2-methoxyethyl)amino]-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate is sourced from PubChem (CID 6112752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).