ethyl (E,4E)-4-(alumanylhydrazinylidene)-3-(trifluoromethyl)pent-2-enoate

C8H12AlF3N2O2 — CID 172923946

IUPACethyl (E,4E)-4-(alumanylhydrazinylidene)-3-(trifluoromethyl)pent-2-enoate
SMILESCCOC(=O)/C=C(C(\C)=N\N[AlH2])/C(F)(F)F
InChIInChI=1S/C8H11F3N2O2.Al.2H/c1-3-15-7(14)4-6(5(2)13-12)8(9,10)11;;;/h4H,3H2,1-2H3,(H2,12,14);;;/q;+1;;/p-1
InChIKeyMELNUKYATVSQTK-UHFFFAOYSA-M
MW252.17 g/mol
LogP0.55
Rot. Bonds4

About ethyl (E,4E)-4-(alumanylhydrazinylidene)-3-(trifluoromethyl)pent-2-enoate

ethyl (E,4E)-4-(alumanylhydrazinylidene)-3-(trifluoromethyl)pent-2-enoate (PubChem CID 172923946) has the molecular formula C8H12AlF3N2O2 and a molecular weight of 252.17 g/mol. Its IUPAC name is ethyl (E,4E)-4-(alumanylhydrazinylidene)-3-(trifluoromethyl)pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4E)-4-(alumanylhydrazinylidene)-3-(trifluoromethyl)pent-2-enoate
PubChem CID172923946
Molecular FormulaC8H12AlF3N2O2
Molecular Weight252.17 g/mol
Exact Mass252.07
IUPAC Nameethyl (E,4E)-4-(alumanylhydrazinylidene)-3-(trifluoromethyl)pent-2-enoate
SMILESCCOC(=O)/C=C(C(\C)=N\N[AlH2])/C(F)(F)F
InChIInChI=1S/C8H11F3N2O2.Al.2H/c1-3-15-7(14)4-6(5(2)13-12)8(9,10)11;;;/h4H,3H2,1-2H3,(H2,12,14);;;/q;+1;;/p-1
InChIKeyMELNUKYATVSQTK-UHFFFAOYSA-M
XLogP0.55
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.17
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 (E,4E)-4-(alumanylhydrazinylidene)-3-(trifluoromethyl)pent-2-enoate?
The IUPAC name of ethyl (E,4E)-4-(alumanylhydrazinylidene)-3-(trifluoromethyl)pent-2-enoate (CID 172923946) is ethyl (E,4E)-4-(alumanylhydrazinylidene)-3-(trifluoromethyl)pent-2-enoate.
What is the SMILES notation for ethyl (E,4E)-4-(alumanylhydrazinylidene)-3-(trifluoromethyl)pent-2-enoate?
The canonical SMILES for ethyl (E,4E)-4-(alumanylhydrazinylidene)-3-(trifluoromethyl)pent-2-enoate is CCOC(=O)/C=C(C(\C)=N\N[AlH2])/C(F)(F)F.
What is the InChIKey of ethyl (E,4E)-4-(alumanylhydrazinylidene)-3-(trifluoromethyl)pent-2-enoate?
The InChIKey is MELNUKYATVSQTK-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11F3N2O2.Al.2H/c1-3-15-7(14)4-6(5(2)13-12)8(9,10)11;;;/h4H,3H2,1-2H3,(H2,12,14);;;/q;+1;;/p-1.
What are the key properties of ethyl (E,4E)-4-(alumanylhydrazinylidene)-3-(trifluoromethyl)pent-2-enoate?
ethyl (E,4E)-4-(alumanylhydrazinylidene)-3-(trifluoromethyl)pent-2-enoate has a molecular weight of 252.17 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4E)-4-(alumanylhydrazinylidene)-3-(trifluoromethyl)pent-2-enoate is sourced from PubChem (CID 172923946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).