ethyl (3Z)-4,4,4-trifluoro-3-hydrazinylidenebutanoate

C6H9F3N2O2 — CID 22896130

IUPACethyl (3Z)-4,4,4-trifluoro-3-hydrazinylidenebutanoate
SMILESCCOC(=O)C/C(=N/N)C(F)(F)F
InChIInChI=1S/C6H9F3N2O2/c1-2-13-5(12)3-4(11-10)6(7,8)9/h2-3,10H2,1H3/b11-4-
InChIKeyQZXRGPGAOUGFPH-WCIBSUBMSA-N
MW198.14 g/mol
LogP0.82
Rot. Bonds3

About ethyl (3Z)-4,4,4-trifluoro-3-hydrazinylidenebutanoate

ethyl (3Z)-4,4,4-trifluoro-3-hydrazinylidenebutanoate (PubChem CID 22896130) has the molecular formula C6H9F3N2O2 and a molecular weight of 198.14 g/mol. Its IUPAC name is ethyl (3Z)-4,4,4-trifluoro-3-hydrazinylidenebutanoate.

Molecular Properties

Compound Nameethyl (3Z)-4,4,4-trifluoro-3-hydrazinylidenebutanoate
PubChem CID22896130
Molecular FormulaC6H9F3N2O2
Molecular Weight198.14 g/mol
Exact Mass198.06
IUPAC Nameethyl (3Z)-4,4,4-trifluoro-3-hydrazinylidenebutanoate
SMILESCCOC(=O)C/C(=N/N)C(F)(F)F
InChIInChI=1S/C6H9F3N2O2/c1-2-13-5(12)3-4(11-10)6(7,8)9/h2-3,10H2,1H3/b11-4-
InChIKeyQZXRGPGAOUGFPH-WCIBSUBMSA-N
XLogP0.82
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.14
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_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 (3Z)-4,4,4-trifluoro-3-hydrazinylidenebutanoate?
The IUPAC name of ethyl (3Z)-4,4,4-trifluoro-3-hydrazinylidenebutanoate (CID 22896130) is ethyl (3Z)-4,4,4-trifluoro-3-hydrazinylidenebutanoate.
What is the SMILES notation for ethyl (3Z)-4,4,4-trifluoro-3-hydrazinylidenebutanoate?
The canonical SMILES for ethyl (3Z)-4,4,4-trifluoro-3-hydrazinylidenebutanoate is CCOC(=O)C/C(=N/N)C(F)(F)F.
What is the InChIKey of ethyl (3Z)-4,4,4-trifluoro-3-hydrazinylidenebutanoate?
The InChIKey is QZXRGPGAOUGFPH-WCIBSUBMSA-N. The full InChI is InChI=1S/C6H9F3N2O2/c1-2-13-5(12)3-4(11-10)6(7,8)9/h2-3,10H2,1H3/b11-4-.
What are the key properties of ethyl (3Z)-4,4,4-trifluoro-3-hydrazinylidenebutanoate?
ethyl (3Z)-4,4,4-trifluoro-3-hydrazinylidenebutanoate has a molecular weight of 198.14 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z)-4,4,4-trifluoro-3-hydrazinylidenebutanoate is sourced from PubChem (CID 22896130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).