ethyl (3Z)-4,4,4-trifluoro-3-(propan-2-ylidenehydrazinylidene)butanoate

C9H13F3N2O2 — CID 11276450

IUPACethyl (3Z)-4,4,4-trifluoro-3-(propan-2-ylidenehydrazinylidene)butanoate
SMILESCCOC(=O)C/C(=N/N=C(C)C)C(F)(F)F
InChIInChI=1S/C9H13F3N2O2/c1-4-16-8(15)5-7(9(10,11)12)14-13-6(2)3/h4-5H2,1-3H3/b14-7-
InChIKeyIVEPZBNHHYLSMO-AUWJEWJLSA-N
MW238.21 g/mol
LogP2.34
Rot. Bonds4

About ethyl (3Z)-4,4,4-trifluoro-3-(propan-2-ylidenehydrazinylidene)butanoate

ethyl (3Z)-4,4,4-trifluoro-3-(propan-2-ylidenehydrazinylidene)butanoate (PubChem CID 11276450) has the molecular formula C9H13F3N2O2 and a molecular weight of 238.21 g/mol. Its IUPAC name is ethyl (3Z)-4,4,4-trifluoro-3-(propan-2-ylidenehydrazinylidene)butanoate.

Molecular Properties

Compound Nameethyl (3Z)-4,4,4-trifluoro-3-(propan-2-ylidenehydrazinylidene)butanoate
PubChem CID11276450
Molecular FormulaC9H13F3N2O2
Molecular Weight238.21 g/mol
Exact Mass238.09
IUPAC Nameethyl (3Z)-4,4,4-trifluoro-3-(propan-2-ylidenehydrazinylidene)butanoate
SMILESCCOC(=O)C/C(=N/N=C(C)C)C(F)(F)F
InChIInChI=1S/C9H13F3N2O2/c1-4-16-8(15)5-7(9(10,11)12)14-13-6(2)3/h4-5H2,1-3H3/b14-7-
InChIKeyIVEPZBNHHYLSMO-AUWJEWJLSA-N
XLogP2.34
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (3Z)-4,4,4-trifluoro-3-(propan-2-ylidenehydrazinylidene)butanoate with MolForge

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Related Compounds

methyl (3E)-3-(2,2,2-trifluoroethoxyimino)butanoate
CID 98069620
methyl (3E)-2-diazo-3-(2,2,2-trifluoroethoxyimino)butanoate
CID 176421173
ethyl (3Z)-3-(dimethylhydrazinylidene)-4,4,4-trifluorobutanoate
CID 23266296
Ethyl 4,4,4-trifluoro-3-methyliminobutanoate
CID 7009199
Ethyl 4,4,4-trifluoro-3-iminobutanoate
CID 7147030
[(3Z)-1-ethoxy-4,4,4-trifluoro-3-hydrazinylidenebutylidene]oxidanium
CID 22896129
ethyl (3Z)-4,4,4-trifluoro-3-hydrazinylidenebutanoate
CID 22896130
2,2,2-Trifluoroethyl 3-iminobutanoate
CID 53697855
2-(2,2,2-Trifluoroethoxy)ethyl 3-iminobutanoate
CID 53925691
Ethyl 2,4-difluoro-3-iminobutanoate
CID 54073469
Ethyl 4,4,4-trifluoro-3-(propan-2-ylidenehydrazinylidene)butanoate
CID 72780337
Ethyl 3-ethylimino-4,4,4-trifluorobutanoate
CID 83401125

Frequently Asked Questions

What is the IUPAC name of ethyl (3Z)-4,4,4-trifluoro-3-(propan-2-ylidenehydrazinylidene)butanoate?
The IUPAC name of ethyl (3Z)-4,4,4-trifluoro-3-(propan-2-ylidenehydrazinylidene)butanoate (CID 11276450) is ethyl (3Z)-4,4,4-trifluoro-3-(propan-2-ylidenehydrazinylidene)butanoate.
What is the SMILES notation for ethyl (3Z)-4,4,4-trifluoro-3-(propan-2-ylidenehydrazinylidene)butanoate?
The canonical SMILES for ethyl (3Z)-4,4,4-trifluoro-3-(propan-2-ylidenehydrazinylidene)butanoate is CCOC(=O)C/C(=N/N=C(C)C)C(F)(F)F.
What is the InChIKey of ethyl (3Z)-4,4,4-trifluoro-3-(propan-2-ylidenehydrazinylidene)butanoate?
The InChIKey is IVEPZBNHHYLSMO-AUWJEWJLSA-N. The full InChI is InChI=1S/C9H13F3N2O2/c1-4-16-8(15)5-7(9(10,11)12)14-13-6(2)3/h4-5H2,1-3H3/b14-7-.
What are the key properties of ethyl (3Z)-4,4,4-trifluoro-3-(propan-2-ylidenehydrazinylidene)butanoate?
ethyl (3Z)-4,4,4-trifluoro-3-(propan-2-ylidenehydrazinylidene)butanoate has a molecular weight of 238.21 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z)-4,4,4-trifluoro-3-(propan-2-ylidenehydrazinylidene)butanoate is sourced from PubChem (CID 11276450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).