ethyl (3E)-3-[acetyl(methyl)hydrazinylidene]-4,4,4-trifluorobutanoate

C9H13F3N2O3 — CID 145162891

IUPACethyl (3E)-3-[acetyl(methyl)hydrazinylidene]-4,4,4-trifluorobutanoate
SMILESCCOC(=O)C/C(=N\N(C)C(C)=O)C(F)(F)F
InChIInChI=1S/C9H13F3N2O3/c1-4-17-8(16)5-7(9(10,11)12)13-14(3)6(2)15/h4-5H2,1-3H3/b13-7+
InChIKeyLNBVWYLHVZXYKD-NTUHNPAUSA-N
MW254.21 g/mol
LogP1.34
Rot. Bonds4

About ethyl (3E)-3-[acetyl(methyl)hydrazinylidene]-4,4,4-trifluorobutanoate

ethyl (3E)-3-[acetyl(methyl)hydrazinylidene]-4,4,4-trifluorobutanoate (PubChem CID 145162891) has the molecular formula C9H13F3N2O3 and a molecular weight of 254.21 g/mol. Its IUPAC name is ethyl (3E)-3-[acetyl(methyl)hydrazinylidene]-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Nameethyl (3E)-3-[acetyl(methyl)hydrazinylidene]-4,4,4-trifluorobutanoate
PubChem CID145162891
Molecular FormulaC9H13F3N2O3
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC Nameethyl (3E)-3-[acetyl(methyl)hydrazinylidene]-4,4,4-trifluorobutanoate
SMILESCCOC(=O)C/C(=N\N(C)C(C)=O)C(F)(F)F
InChIInChI=1S/C9H13F3N2O3/c1-4-17-8(16)5-7(9(10,11)12)13-14(3)6(2)15/h4-5H2,1-3H3/b13-7+
InChIKeyLNBVWYLHVZXYKD-NTUHNPAUSA-N
XLogP1.34
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4,4,4-trifluoro-3-oxobutanoate;hydrate
CID 88628841
ethyl 3-benzylimino-4,4,4-trifluorobutanoate
CID 134857597
ethyl 4,4,4-trifluoro-3-hydrazinylbutanoate
CID 154016508
ethyl 4,4,4-trifluoro-3-(2-iodo-4-nitrophenyl)iminobutanoate
CID 23243985
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
ethyl 3-[hydroxy(methyl)amino]-3-oxopropanoate
CID 10057807
ethyl 4,4-difluoro-4-iodo-3-oxobutanoate
CID 86650148
silver ethyl 3-oxobutanoate
CID 158624543
ethyl 3-oxobutanoate;λ2-stannane
CID 175443990
cobalt;ethyl 3-oxobutanoate
CID 87182205
bis(ethyl 3-oxobutanoate);methane
CID 161351489

Frequently Asked Questions

What is the IUPAC name of ethyl (3E)-3-[acetyl(methyl)hydrazinylidene]-4,4,4-trifluorobutanoate?
The IUPAC name of ethyl (3E)-3-[acetyl(methyl)hydrazinylidene]-4,4,4-trifluorobutanoate (CID 145162891) is ethyl (3E)-3-[acetyl(methyl)hydrazinylidene]-4,4,4-trifluorobutanoate.
What is the SMILES notation for ethyl (3E)-3-[acetyl(methyl)hydrazinylidene]-4,4,4-trifluorobutanoate?
The canonical SMILES for ethyl (3E)-3-[acetyl(methyl)hydrazinylidene]-4,4,4-trifluorobutanoate is CCOC(=O)C/C(=N\N(C)C(C)=O)C(F)(F)F.
What is the InChIKey of ethyl (3E)-3-[acetyl(methyl)hydrazinylidene]-4,4,4-trifluorobutanoate?
The InChIKey is LNBVWYLHVZXYKD-NTUHNPAUSA-N. The full InChI is InChI=1S/C9H13F3N2O3/c1-4-17-8(16)5-7(9(10,11)12)13-14(3)6(2)15/h4-5H2,1-3H3/b13-7+.
What are the key properties of ethyl (3E)-3-[acetyl(methyl)hydrazinylidene]-4,4,4-trifluorobutanoate?
ethyl (3E)-3-[acetyl(methyl)hydrazinylidene]-4,4,4-trifluorobutanoate has a molecular weight of 254.21 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-3-[acetyl(methyl)hydrazinylidene]-4,4,4-trifluorobutanoate is sourced from PubChem (CID 145162891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).