ethyl (E)-4,4,4-trifluoro-3-(2-formyl-2-methylhydrazinyl)but-2-enoate

C8H11F3N2O3 — CID 145162898

IUPACethyl (E)-4,4,4-trifluoro-3-(2-formyl-2-methylhydrazinyl)but-2-enoate
SMILESCCOC(=O)/C=C(/NN(C)C=O)C(F)(F)F
InChIInChI=1S/C8H11F3N2O3/c1-3-16-7(15)4-6(8(9,10)11)12-13(2)5-14/h4-5,12H,3H2,1-2H3/b6-4+
InChIKeyDAXRBQSCWZZTLC-GQCTYLIASA-N
MW240.18 g/mol
LogP0.59
Rot. Bonds5

About ethyl (E)-4,4,4-trifluoro-3-(2-formyl-2-methylhydrazinyl)but-2-enoate

ethyl (E)-4,4,4-trifluoro-3-(2-formyl-2-methylhydrazinyl)but-2-enoate (PubChem CID 145162898) has the molecular formula C8H11F3N2O3 and a molecular weight of 240.18 g/mol. Its IUPAC name is ethyl (E)-4,4,4-trifluoro-3-(2-formyl-2-methylhydrazinyl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4,4,4-trifluoro-3-(2-formyl-2-methylhydrazinyl)but-2-enoate
PubChem CID145162898
Molecular FormulaC8H11F3N2O3
Molecular Weight240.18 g/mol
Exact Mass240.07
IUPAC Nameethyl (E)-4,4,4-trifluoro-3-(2-formyl-2-methylhydrazinyl)but-2-enoate
SMILESCCOC(=O)/C=C(/NN(C)C=O)C(F)(F)F
InChIInChI=1S/C8H11F3N2O3/c1-3-16-7(15)4-6(8(9,10)11)12-13(2)5-14/h4-5,12H,3H2,1-2H3/b6-4+
InChIKeyDAXRBQSCWZZTLC-GQCTYLIASA-N
XLogP0.59
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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': 'aldehyde', '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)-4,4,4-trifluoro-3-(2-formyl-2-methylhydrazinyl)but-2-enoate?
The IUPAC name of ethyl (E)-4,4,4-trifluoro-3-(2-formyl-2-methylhydrazinyl)but-2-enoate (CID 145162898) is ethyl (E)-4,4,4-trifluoro-3-(2-formyl-2-methylhydrazinyl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4,4,4-trifluoro-3-(2-formyl-2-methylhydrazinyl)but-2-enoate?
The canonical SMILES for ethyl (E)-4,4,4-trifluoro-3-(2-formyl-2-methylhydrazinyl)but-2-enoate is CCOC(=O)/C=C(/NN(C)C=O)C(F)(F)F.
What is the InChIKey of ethyl (E)-4,4,4-trifluoro-3-(2-formyl-2-methylhydrazinyl)but-2-enoate?
The InChIKey is DAXRBQSCWZZTLC-GQCTYLIASA-N. The full InChI is InChI=1S/C8H11F3N2O3/c1-3-16-7(15)4-6(8(9,10)11)12-13(2)5-14/h4-5,12H,3H2,1-2H3/b6-4+.
What are the key properties of ethyl (E)-4,4,4-trifluoro-3-(2-formyl-2-methylhydrazinyl)but-2-enoate?
ethyl (E)-4,4,4-trifluoro-3-(2-formyl-2-methylhydrazinyl)but-2-enoate has a molecular weight of 240.18 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4,4,4-trifluoro-3-(2-formyl-2-methylhydrazinyl)but-2-enoate is sourced from PubChem (CID 145162898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).