ethyl 3,3,3-trifluoro-2-(2-methoxyethylimino)propanoate

C8H12F3NO3 — CID 83410986

IUPACethyl 3,3,3-trifluoro-2-(2-methoxyethylimino)propanoate
SMILESCCOC(=O)/C(=N\CCOC)C(F)(F)F
InChIInChI=1S/C8H12F3NO3/c1-3-15-7(13)6(8(9,10)11)12-4-5-14-2/h3-5H2,1-2H3/b12-6+
InChIKeyBKERYJKLXMZIQP-WUXMJOGZSA-N
MW227.18 g/mol
LogP1.20
Rot. Bonds5

About ethyl 3,3,3-trifluoro-2-(2-methoxyethylimino)propanoate

ethyl 3,3,3-trifluoro-2-(2-methoxyethylimino)propanoate (PubChem CID 83410986) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-(2-methoxyethylimino)propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-(2-methoxyethylimino)propanoate
PubChem CID83410986
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Nameethyl 3,3,3-trifluoro-2-(2-methoxyethylimino)propanoate
SMILESCCOC(=O)/C(=N\CCOC)C(F)(F)F
InChIInChI=1S/C8H12F3NO3/c1-3-15-7(13)6(8(9,10)11)12-4-5-14-2/h3-5H2,1-2H3/b12-6+
InChIKeyBKERYJKLXMZIQP-WUXMJOGZSA-N
XLogP1.20
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-(2-methoxyethylimino)propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-(2-methoxyethylimino)propanoate (CID 83410986) is ethyl 3,3,3-trifluoro-2-(2-methoxyethylimino)propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-(2-methoxyethylimino)propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-(2-methoxyethylimino)propanoate is CCOC(=O)/C(=N\CCOC)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-(2-methoxyethylimino)propanoate?
The InChIKey is BKERYJKLXMZIQP-WUXMJOGZSA-N. The full InChI is InChI=1S/C8H12F3NO3/c1-3-15-7(13)6(8(9,10)11)12-4-5-14-2/h3-5H2,1-2H3/b12-6+.
What are the key properties of ethyl 3,3,3-trifluoro-2-(2-methoxyethylimino)propanoate?
ethyl 3,3,3-trifluoro-2-(2-methoxyethylimino)propanoate has a molecular weight of 227.18 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-(2-methoxyethylimino)propanoate is sourced from PubChem (CID 83410986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).