methyl (2E)-2-[ethyl(trifluoromethyl)hydrazinylidene]butanoate

C8H13F3N2O2 — CID 155402606

IUPACmethyl (2E)-2-[ethyl(trifluoromethyl)hydrazinylidene]butanoate
SMILESCC/C(=N\N(CC)C(F)(F)F)C(=O)OC
InChIInChI=1S/C8H13F3N2O2/c1-4-6(7(14)15-3)12-13(5-2)8(9,10)11/h4-5H2,1-3H3/b12-6+
InChIKeyFJDLHJGDSQWSBZ-WUXMJOGZSA-N
MW226.20 g/mol
LogP1.77
Rot. Bonds4

About methyl (2E)-2-[ethyl(trifluoromethyl)hydrazinylidene]butanoate

methyl (2E)-2-[ethyl(trifluoromethyl)hydrazinylidene]butanoate (PubChem CID 155402606) has the molecular formula C8H13F3N2O2 and a molecular weight of 226.20 g/mol. Its IUPAC name is methyl (2E)-2-[ethyl(trifluoromethyl)hydrazinylidene]butanoate.

Molecular Properties

Compound Namemethyl (2E)-2-[ethyl(trifluoromethyl)hydrazinylidene]butanoate
PubChem CID155402606
Molecular FormulaC8H13F3N2O2
Molecular Weight226.20 g/mol
Exact Mass226.09
IUPAC Namemethyl (2E)-2-[ethyl(trifluoromethyl)hydrazinylidene]butanoate
SMILESCC/C(=N\N(CC)C(F)(F)F)C(=O)OC
InChIInChI=1S/C8H13F3N2O2/c1-4-6(7(14)15-3)12-13(5-2)8(9,10)11/h4-5H2,1-3H3/b12-6+
InChIKeyFJDLHJGDSQWSBZ-WUXMJOGZSA-N
XLogP1.77
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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 methyl (2E)-2-[ethyl(trifluoromethyl)hydrazinylidene]butanoate?
The IUPAC name of methyl (2E)-2-[ethyl(trifluoromethyl)hydrazinylidene]butanoate (CID 155402606) is methyl (2E)-2-[ethyl(trifluoromethyl)hydrazinylidene]butanoate.
What is the SMILES notation for methyl (2E)-2-[ethyl(trifluoromethyl)hydrazinylidene]butanoate?
The canonical SMILES for methyl (2E)-2-[ethyl(trifluoromethyl)hydrazinylidene]butanoate is CC/C(=N\N(CC)C(F)(F)F)C(=O)OC.
What is the InChIKey of methyl (2E)-2-[ethyl(trifluoromethyl)hydrazinylidene]butanoate?
The InChIKey is FJDLHJGDSQWSBZ-WUXMJOGZSA-N. The full InChI is InChI=1S/C8H13F3N2O2/c1-4-6(7(14)15-3)12-13(5-2)8(9,10)11/h4-5H2,1-3H3/b12-6+.
What are the key properties of methyl (2E)-2-[ethyl(trifluoromethyl)hydrazinylidene]butanoate?
methyl (2E)-2-[ethyl(trifluoromethyl)hydrazinylidene]butanoate has a molecular weight of 226.20 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[ethyl(trifluoromethyl)hydrazinylidene]butanoate is sourced from PubChem (CID 155402606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).