ethyl (E)-3-(2-ethoxycarbonylhydrazinyl)-4,4,4-trifluorobut-2-enoate

C9H13F3N2O4 — CID 117063094

IUPACethyl (E)-3-(2-ethoxycarbonylhydrazinyl)-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C=C(/NNC(=O)OCC)C(F)(F)F
InChIInChI=1S/C9H13F3N2O4/c1-3-17-7(15)5-6(9(10,11)12)13-14-8(16)18-4-2/h5,13H,3-4H2,1-2H3,(H,14,16)/b6-5+
InChIKeyFUHPPYZLLCBVBP-AATRIKPKSA-N
MW270.21 g/mol
LogP1.25
Rot. Bonds5

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

ethyl (E)-3-(2-ethoxycarbonylhydrazinyl)-4,4,4-trifluorobut-2-enoate (PubChem CID 117063094) has the molecular formula C9H13F3N2O4 and a molecular weight of 270.21 g/mol. Its IUPAC name is ethyl (E)-3-(2-ethoxycarbonylhydrazinyl)-4,4,4-trifluorobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2-ethoxycarbonylhydrazinyl)-4,4,4-trifluorobut-2-enoate
PubChem CID117063094
Molecular FormulaC9H13F3N2O4
Molecular Weight270.21 g/mol
Exact Mass270.08
IUPAC Nameethyl (E)-3-(2-ethoxycarbonylhydrazinyl)-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C=C(/NNC(=O)OCC)C(F)(F)F
InChIInChI=1S/C9H13F3N2O4/c1-3-17-7(15)5-6(9(10,11)12)13-14-8(16)18-4-2/h5,13H,3-4H2,1-2H3,(H,14,16)/b6-5+
InChIKeyFUHPPYZLLCBVBP-AATRIKPKSA-N
XLogP1.25
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethoxycarbonylhydrazinyl)-4,4,4-trifluorobut-2-enoate?
The IUPAC name of ethyl (E)-3-(2-ethoxycarbonylhydrazinyl)-4,4,4-trifluorobut-2-enoate (CID 117063094) is ethyl (E)-3-(2-ethoxycarbonylhydrazinyl)-4,4,4-trifluorobut-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2-ethoxycarbonylhydrazinyl)-4,4,4-trifluorobut-2-enoate?
The canonical SMILES for ethyl (E)-3-(2-ethoxycarbonylhydrazinyl)-4,4,4-trifluorobut-2-enoate is CCOC(=O)/C=C(/NNC(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl (E)-3-(2-ethoxycarbonylhydrazinyl)-4,4,4-trifluorobut-2-enoate?
The InChIKey is FUHPPYZLLCBVBP-AATRIKPKSA-N. The full InChI is InChI=1S/C9H13F3N2O4/c1-3-17-7(15)5-6(9(10,11)12)13-14-8(16)18-4-2/h5,13H,3-4H2,1-2H3,(H,14,16)/b6-5+.
What are the key properties of ethyl (E)-3-(2-ethoxycarbonylhydrazinyl)-4,4,4-trifluorobut-2-enoate?
ethyl (E)-3-(2-ethoxycarbonylhydrazinyl)-4,4,4-trifluorobut-2-enoate has a molecular weight of 270.21 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2-ethoxycarbonylhydrazinyl)-4,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 117063094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).