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

C9H14AlF3N2O2 — CID 172923956

IUPACethyl (E,4E)-4-(alumanylhydrazinylidene)-2-methyl-3-(trifluoromethyl)pent-2-enoate
SMILESCCOC(=O)/C(C)=C(C(\C)=N\N[AlH2])/C(F)(F)F
InChIInChI=1S/C9H13F3N2O2.Al.2H/c1-4-16-8(15)5(2)7(6(3)14-13)9(10,11)12;;;/h4H2,1-3H3,(H2,13,15);;;/q;+1;;/p-1
InChIKeyTXCMSHRJIMDOJM-UHFFFAOYSA-M
MW266.20 g/mol
LogP0.94
Rot. Bonds4

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

ethyl (E,4E)-4-(alumanylhydrazinylidene)-2-methyl-3-(trifluoromethyl)pent-2-enoate (PubChem CID 172923956) has the molecular formula C9H14AlF3N2O2 and a molecular weight of 266.20 g/mol. Its IUPAC name is ethyl (E,4E)-4-(alumanylhydrazinylidene)-2-methyl-3-(trifluoromethyl)pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4E)-4-(alumanylhydrazinylidene)-2-methyl-3-(trifluoromethyl)pent-2-enoate
PubChem CID172923956
Molecular FormulaC9H14AlF3N2O2
Molecular Weight266.20 g/mol
Exact Mass266.08
IUPAC Nameethyl (E,4E)-4-(alumanylhydrazinylidene)-2-methyl-3-(trifluoromethyl)pent-2-enoate
SMILESCCOC(=O)/C(C)=C(C(\C)=N\N[AlH2])/C(F)(F)F
InChIInChI=1S/C9H13F3N2O2.Al.2H/c1-4-16-8(15)5(2)7(6(3)14-13)9(10,11)12;;;/h4H2,1-3H3,(H2,13,15);;;/q;+1;;/p-1
InChIKeyTXCMSHRJIMDOJM-UHFFFAOYSA-M
XLogP0.94
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.20
LogP ≤ 50.94
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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Related Compounds

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CID 150072714
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CID 89438283
ethyl (E)-3-(ethylideneamino)-2-methylbut-2-enoate
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(E)-4-ethoxy-2,3-dimethyl-4-oxobut-2-enoic acid;hydrochloride
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ethyl (2E)-3,3,3-trifluoro-2-hydroxyiminopropanoate
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ethyl (2Z)-4,4,4-trifluoro-2-(sulfanylmethylidene)butanoate
CID 88999258
ethyl 2-(chloromethylidene)-4,4,4-trifluoro-3-oxobutanoate
CID 76566031
ethyl (Z)-2,3-dimethyl-4-oxopent-2-enoate
CID 124678637
ethyl (E)-3-[(E)-N-(alumanylamino)-C-cyanocarbonimidoyl]-4,4,4-trifluorobut-2-enoate
CID 152811733
ethyl 2-(trifluoromethyl)pent-2-enoate
CID 141220106
ethyl (E)-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate;2-methylpropane
CID 143575654
ethyl 2-hydroxyiminopropanoate
CID 6399798

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4E)-4-(alumanylhydrazinylidene)-2-methyl-3-(trifluoromethyl)pent-2-enoate?
The IUPAC name of ethyl (E,4E)-4-(alumanylhydrazinylidene)-2-methyl-3-(trifluoromethyl)pent-2-enoate (CID 172923956) is ethyl (E,4E)-4-(alumanylhydrazinylidene)-2-methyl-3-(trifluoromethyl)pent-2-enoate.
What is the SMILES notation for ethyl (E,4E)-4-(alumanylhydrazinylidene)-2-methyl-3-(trifluoromethyl)pent-2-enoate?
The canonical SMILES for ethyl (E,4E)-4-(alumanylhydrazinylidene)-2-methyl-3-(trifluoromethyl)pent-2-enoate is CCOC(=O)/C(C)=C(C(\C)=N\N[AlH2])/C(F)(F)F.
What is the InChIKey of ethyl (E,4E)-4-(alumanylhydrazinylidene)-2-methyl-3-(trifluoromethyl)pent-2-enoate?
The InChIKey is TXCMSHRJIMDOJM-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H13F3N2O2.Al.2H/c1-4-16-8(15)5(2)7(6(3)14-13)9(10,11)12;;;/h4H2,1-3H3,(H2,13,15);;;/q;+1;;/p-1.
What are the key properties of ethyl (E,4E)-4-(alumanylhydrazinylidene)-2-methyl-3-(trifluoromethyl)pent-2-enoate?
ethyl (E,4E)-4-(alumanylhydrazinylidene)-2-methyl-3-(trifluoromethyl)pent-2-enoate has a molecular weight of 266.20 g/mol, XLogP of 0.94, 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)-2-methyl-3-(trifluoromethyl)pent-2-enoate is sourced from PubChem (CID 172923956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).