methyl (E)-3-(2-acetyl-2-methylhydrazinyl)-4,4,4-trifluorobut-2-enoate

C8H11F3N2O3 — CID 145162908

IUPACmethyl (E)-3-(2-acetyl-2-methylhydrazinyl)-4,4,4-trifluorobut-2-enoate
SMILESCOC(=O)/C=C(/NN(C)C(C)=O)C(F)(F)F
InChIInChI=1S/C8H11F3N2O3/c1-5(14)13(2)12-6(8(9,10)11)4-7(15)16-3/h4,12H,1-3H3/b6-4+
InChIKeyXCUKJDGVURRUMV-GQCTYLIASA-N
MW240.18 g/mol
LogP0.59
Rot. Bonds3

About methyl (E)-3-(2-acetyl-2-methylhydrazinyl)-4,4,4-trifluorobut-2-enoate

methyl (E)-3-(2-acetyl-2-methylhydrazinyl)-4,4,4-trifluorobut-2-enoate (PubChem CID 145162908) has the molecular formula C8H11F3N2O3 and a molecular weight of 240.18 g/mol. Its IUPAC name is methyl (E)-3-(2-acetyl-2-methylhydrazinyl)-4,4,4-trifluorobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2-acetyl-2-methylhydrazinyl)-4,4,4-trifluorobut-2-enoate
PubChem CID145162908
Molecular FormulaC8H11F3N2O3
Molecular Weight240.18 g/mol
Exact Mass240.07
IUPAC Namemethyl (E)-3-(2-acetyl-2-methylhydrazinyl)-4,4,4-trifluorobut-2-enoate
SMILESCOC(=O)/C=C(/NN(C)C(C)=O)C(F)(F)F
InChIInChI=1S/C8H11F3N2O3/c1-5(14)13(2)12-6(8(9,10)11)4-7(15)16-3/h4,12H,1-3H3/b6-4+
InChIKeyXCUKJDGVURRUMV-GQCTYLIASA-N
XLogP0.59
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 methyl (E)-3-(2-acetyl-2-methylhydrazinyl)-4,4,4-trifluorobut-2-enoate?
The IUPAC name of methyl (E)-3-(2-acetyl-2-methylhydrazinyl)-4,4,4-trifluorobut-2-enoate (CID 145162908) is methyl (E)-3-(2-acetyl-2-methylhydrazinyl)-4,4,4-trifluorobut-2-enoate.
What is the SMILES notation for methyl (E)-3-(2-acetyl-2-methylhydrazinyl)-4,4,4-trifluorobut-2-enoate?
The canonical SMILES for methyl (E)-3-(2-acetyl-2-methylhydrazinyl)-4,4,4-trifluorobut-2-enoate is COC(=O)/C=C(/NN(C)C(C)=O)C(F)(F)F.
What is the InChIKey of methyl (E)-3-(2-acetyl-2-methylhydrazinyl)-4,4,4-trifluorobut-2-enoate?
The InChIKey is XCUKJDGVURRUMV-GQCTYLIASA-N. The full InChI is InChI=1S/C8H11F3N2O3/c1-5(14)13(2)12-6(8(9,10)11)4-7(15)16-3/h4,12H,1-3H3/b6-4+.
What are the key properties of methyl (E)-3-(2-acetyl-2-methylhydrazinyl)-4,4,4-trifluorobut-2-enoate?
methyl (E)-3-(2-acetyl-2-methylhydrazinyl)-4,4,4-trifluorobut-2-enoate has a molecular weight of 240.18 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2-acetyl-2-methylhydrazinyl)-4,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 145162908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).