ethyl (Z)-3-(2,2-dimethylhydrazinyl)-4,4,4-trifluorobut-2-enoate

C8H13F3N2O2 — CID 23266297

IUPACethyl (Z)-3-(2,2-dimethylhydrazinyl)-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C=C(\NN(C)C)C(F)(F)F
InChIInChI=1S/C8H13F3N2O2/c1-4-15-7(14)5-6(8(9,10)11)12-13(2)3/h5,12H,4H2,1-3H3/b6-5-
InChIKeyHQIHKJUDFWPMIT-WAYWQWQTSA-N
MW226.20 g/mol
LogP1.06
Rot. Bonds4

About ethyl (Z)-3-(2,2-dimethylhydrazinyl)-4,4,4-trifluorobut-2-enoate

ethyl (Z)-3-(2,2-dimethylhydrazinyl)-4,4,4-trifluorobut-2-enoate (PubChem CID 23266297) has the molecular formula C8H13F3N2O2 and a molecular weight of 226.20 g/mol. Its IUPAC name is ethyl (Z)-3-(2,2-dimethylhydrazinyl)-4,4,4-trifluorobut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(2,2-dimethylhydrazinyl)-4,4,4-trifluorobut-2-enoate
PubChem CID23266297
Molecular FormulaC8H13F3N2O2
Molecular Weight226.20 g/mol
Exact Mass226.09
IUPAC Nameethyl (Z)-3-(2,2-dimethylhydrazinyl)-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C=C(\NN(C)C)C(F)(F)F
InChIInChI=1S/C8H13F3N2O2/c1-4-15-7(14)5-6(8(9,10)11)12-13(2)3/h5,12H,4H2,1-3H3/b6-5-
InChIKeyHQIHKJUDFWPMIT-WAYWQWQTSA-N
XLogP1.06
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 51.06
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 (Z)-3-(2,2-dimethylhydrazinyl)-4,4,4-trifluorobut-2-enoate?
The IUPAC name of ethyl (Z)-3-(2,2-dimethylhydrazinyl)-4,4,4-trifluorobut-2-enoate (CID 23266297) is ethyl (Z)-3-(2,2-dimethylhydrazinyl)-4,4,4-trifluorobut-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(2,2-dimethylhydrazinyl)-4,4,4-trifluorobut-2-enoate?
The canonical SMILES for ethyl (Z)-3-(2,2-dimethylhydrazinyl)-4,4,4-trifluorobut-2-enoate is CCOC(=O)/C=C(\NN(C)C)C(F)(F)F.
What is the InChIKey of ethyl (Z)-3-(2,2-dimethylhydrazinyl)-4,4,4-trifluorobut-2-enoate?
The InChIKey is HQIHKJUDFWPMIT-WAYWQWQTSA-N. The full InChI is InChI=1S/C8H13F3N2O2/c1-4-15-7(14)5-6(8(9,10)11)12-13(2)3/h5,12H,4H2,1-3H3/b6-5-.
What are the key properties of ethyl (Z)-3-(2,2-dimethylhydrazinyl)-4,4,4-trifluorobut-2-enoate?
ethyl (Z)-3-(2,2-dimethylhydrazinyl)-4,4,4-trifluorobut-2-enoate has a molecular weight of 226.20 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(2,2-dimethylhydrazinyl)-4,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 23266297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).