ethyl 2,4-difluoro-3-iminobutanoate

C6H9F2NO2 — CID 54073469

IUPACethyl 2,4-difluoro-3-iminobutanoate
SMILES[H]/N=C(\CF)C(F)C(=O)OCC
InChIInChI=1S/C6H9F2NO2/c1-2-11-6(10)5(8)4(9)3-7/h5,9H,2-3H2,1H3/b9-4+
InChIKeyMIBPEVLIVGXRHC-RUDMXATFSA-N
MW165.14 g/mol
LogP0.88
Rot. Bonds4

About ethyl 2,4-difluoro-3-iminobutanoate

ethyl 2,4-difluoro-3-iminobutanoate (PubChem CID 54073469) has the molecular formula C6H9F2NO2 and a molecular weight of 165.14 g/mol. Its IUPAC name is ethyl 2,4-difluoro-3-iminobutanoate.

Molecular Properties

Compound Nameethyl 2,4-difluoro-3-iminobutanoate
PubChem CID54073469
Molecular FormulaC6H9F2NO2
Molecular Weight165.14 g/mol
Exact Mass165.06
IUPAC Nameethyl 2,4-difluoro-3-iminobutanoate
SMILES[H]/N=C(\CF)C(F)C(=O)OCC
InChIInChI=1S/C6H9F2NO2/c1-2-11-6(10)5(8)4(9)3-7/h5,9H,2-3H2,1H3/b9-4+
InChIKeyMIBPEVLIVGXRHC-RUDMXATFSA-N
XLogP0.88
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.14
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-iminobutanoate
CID 319843
methyl (3E)-3-(2,2,2-trifluoroethoxyimino)butanoate
CID 98069620
ethyl N-fluoroiminobutyrate
CID 129811423
Methyl 3-iminobutanoate
CID 7058038
Propan-2-yl 3-iminobutanoate
CID 21426780
Ethyl 4,4,4-trifluoro-3-methyliminobutanoate
CID 7009199
Ethyl 4,4,4-trifluoro-3-iminobutanoate
CID 7147030
Ethyl (3Z)-4,4,4-trifluoro-3-(propan-2-ylidenehydrazinylidene)butanoate
CID 11276450
ethyl (3Z)-4,4,4-trifluoro-3-hydrazinylidenebutanoate
CID 22896130
2,2,2-Trifluoroethyl 3-iminobutanoate
CID 53697855
Ethyl 4-chloro-4,4-difluoro-3-iminobutanoate
CID 53771333
Ethyl 4-fluoro-3-iminobutanoate
CID 53849220

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-difluoro-3-iminobutanoate?
The IUPAC name of ethyl 2,4-difluoro-3-iminobutanoate (CID 54073469) is ethyl 2,4-difluoro-3-iminobutanoate.
What is the SMILES notation for ethyl 2,4-difluoro-3-iminobutanoate?
The canonical SMILES for ethyl 2,4-difluoro-3-iminobutanoate is [H]/N=C(\CF)C(F)C(=O)OCC.
What is the InChIKey of ethyl 2,4-difluoro-3-iminobutanoate?
The InChIKey is MIBPEVLIVGXRHC-RUDMXATFSA-N. The full InChI is InChI=1S/C6H9F2NO2/c1-2-11-6(10)5(8)4(9)3-7/h5,9H,2-3H2,1H3/b9-4+.
What are the key properties of ethyl 2,4-difluoro-3-iminobutanoate?
ethyl 2,4-difluoro-3-iminobutanoate has a molecular weight of 165.14 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-difluoro-3-iminobutanoate is sourced from PubChem (CID 54073469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).