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

C9H13F3N2O3 — CID 145162890

IUPACethyl (E)-3-(2-acetyl-2-methylhydrazinyl)-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C=C(/NN(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/h5,13H,4H2,1-3H3/b7-5+
InChIKeyRXRGGALLALGYJS-FNORWQNLSA-N
MW254.21 g/mol
LogP0.98
Rot. Bonds4

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

ethyl (E)-3-(2-acetyl-2-methylhydrazinyl)-4,4,4-trifluorobut-2-enoate (PubChem CID 145162890) has the molecular formula C9H13F3N2O3 and a molecular weight of 254.21 g/mol. Its IUPAC name is ethyl (E)-3-(2-acetyl-2-methylhydrazinyl)-4,4,4-trifluorobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2-acetyl-2-methylhydrazinyl)-4,4,4-trifluorobut-2-enoate
PubChem CID145162890
Molecular FormulaC9H13F3N2O3
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC Nameethyl (E)-3-(2-acetyl-2-methylhydrazinyl)-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C=C(/NN(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/h5,13H,4H2,1-3H3/b7-5+
InChIKeyRXRGGALLALGYJS-FNORWQNLSA-N
XLogP0.98
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 50.98
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 ethyl (E)-3-(2-acetyl-2-methylhydrazinyl)-4,4,4-trifluorobut-2-enoate?
The IUPAC name of ethyl (E)-3-(2-acetyl-2-methylhydrazinyl)-4,4,4-trifluorobut-2-enoate (CID 145162890) is ethyl (E)-3-(2-acetyl-2-methylhydrazinyl)-4,4,4-trifluorobut-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2-acetyl-2-methylhydrazinyl)-4,4,4-trifluorobut-2-enoate?
The canonical SMILES for ethyl (E)-3-(2-acetyl-2-methylhydrazinyl)-4,4,4-trifluorobut-2-enoate is CCOC(=O)/C=C(/NN(C)C(C)=O)C(F)(F)F.
What is the InChIKey of ethyl (E)-3-(2-acetyl-2-methylhydrazinyl)-4,4,4-trifluorobut-2-enoate?
The InChIKey is RXRGGALLALGYJS-FNORWQNLSA-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/h5,13H,4H2,1-3H3/b7-5+.
What are the key properties of ethyl (E)-3-(2-acetyl-2-methylhydrazinyl)-4,4,4-trifluorobut-2-enoate?
ethyl (E)-3-(2-acetyl-2-methylhydrazinyl)-4,4,4-trifluorobut-2-enoate has a molecular weight of 254.21 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2-acetyl-2-methylhydrazinyl)-4,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 145162890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).