ethyl 4,4,4-trifluoro-2-(2,2,2-trifluoroacetyl)imino-3-(trifluoromethyl)butanoate

C9H6F9NO3 — CID 13287391

IUPACethyl 4,4,4-trifluoro-2-(2,2,2-trifluoroacetyl)imino-3-(trifluoromethyl)butanoate
SMILESCCOC(=O)/C(=N\C(=O)C(F)(F)F)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H6F9NO3/c1-2-22-5(20)3(19-6(21)9(16,17)18)4(7(10,11)12)8(13,14)15/h4H,2H2,1H3/b19-3-
InChIKeyIQAUXFJWCFOFCI-OQOIWIOPSA-N
MW347.13 g/mol
LogP2.82
Rot. Bonds3

About ethyl 4,4,4-trifluoro-2-(2,2,2-trifluoroacetyl)imino-3-(trifluoromethyl)butanoate

ethyl 4,4,4-trifluoro-2-(2,2,2-trifluoroacetyl)imino-3-(trifluoromethyl)butanoate (PubChem CID 13287391) has the molecular formula C9H6F9NO3 and a molecular weight of 347.13 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-2-(2,2,2-trifluoroacetyl)imino-3-(trifluoromethyl)butanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-2-(2,2,2-trifluoroacetyl)imino-3-(trifluoromethyl)butanoate
PubChem CID13287391
Molecular FormulaC9H6F9NO3
Molecular Weight347.13 g/mol
Exact Mass347.02
IUPAC Nameethyl 4,4,4-trifluoro-2-(2,2,2-trifluoroacetyl)imino-3-(trifluoromethyl)butanoate
SMILESCCOC(=O)/C(=N\C(=O)C(F)(F)F)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H6F9NO3/c1-2-22-5(20)3(19-6(21)9(16,17)18)4(7(10,11)12)8(13,14)15/h4H,2H2,1H3/b19-3-
InChIKeyIQAUXFJWCFOFCI-OQOIWIOPSA-N
XLogP2.82
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.13
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-2-(2,2,2-trifluoroacetyl)imino-3-(trifluoromethyl)butanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-2-(2,2,2-trifluoroacetyl)imino-3-(trifluoromethyl)butanoate (CID 13287391) is ethyl 4,4,4-trifluoro-2-(2,2,2-trifluoroacetyl)imino-3-(trifluoromethyl)butanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-2-(2,2,2-trifluoroacetyl)imino-3-(trifluoromethyl)butanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-2-(2,2,2-trifluoroacetyl)imino-3-(trifluoromethyl)butanoate is CCOC(=O)/C(=N\C(=O)C(F)(F)F)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-2-(2,2,2-trifluoroacetyl)imino-3-(trifluoromethyl)butanoate?
The InChIKey is IQAUXFJWCFOFCI-OQOIWIOPSA-N. The full InChI is InChI=1S/C9H6F9NO3/c1-2-22-5(20)3(19-6(21)9(16,17)18)4(7(10,11)12)8(13,14)15/h4H,2H2,1H3/b19-3-.
What are the key properties of ethyl 4,4,4-trifluoro-2-(2,2,2-trifluoroacetyl)imino-3-(trifluoromethyl)butanoate?
ethyl 4,4,4-trifluoro-2-(2,2,2-trifluoroacetyl)imino-3-(trifluoromethyl)butanoate has a molecular weight of 347.13 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-2-(2,2,2-trifluoroacetyl)imino-3-(trifluoromethyl)butanoate is sourced from PubChem (CID 13287391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).