ethyl 3,3,3-trifluoro-2-(2,2,2-trifluoroacetyl)iminopropanoate

C7H5F6NO3 — CID 2758939

IUPACethyl 3,3,3-trifluoro-2-(2,2,2-trifluoroacetyl)iminopropanoate
SMILESCCOC(=O)/C(=N\C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H5F6NO3/c1-2-17-4(15)3(6(8,9)10)14-5(16)7(11,12)13/h2H2,1H3/b14-3+
InChIKeyFJAHWMXSGSBUES-LZWSPWQCSA-N
MW265.11 g/mol
LogP1.64
Rot. Bonds2

About ethyl 3,3,3-trifluoro-2-(2,2,2-trifluoroacetyl)iminopropanoate

ethyl 3,3,3-trifluoro-2-(2,2,2-trifluoroacetyl)iminopropanoate (PubChem CID 2758939) has the molecular formula C7H5F6NO3 and a molecular weight of 265.11 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-(2,2,2-trifluoroacetyl)iminopropanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-(2,2,2-trifluoroacetyl)iminopropanoate
PubChem CID2758939
Molecular FormulaC7H5F6NO3
Molecular Weight265.11 g/mol
Exact Mass265.02
IUPAC Nameethyl 3,3,3-trifluoro-2-(2,2,2-trifluoroacetyl)iminopropanoate
SMILESCCOC(=O)/C(=N\C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H5F6NO3/c1-2-17-4(15)3(6(8,9)10)14-5(16)7(11,12)13/h2H2,1H3/b14-3+
InChIKeyFJAHWMXSGSBUES-LZWSPWQCSA-N
XLogP1.64
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.11
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3,3,3-trifluoro-2-(2,2,2-trifluoroacetyl)iminopropanoate
CID 2760125
methyl (2E)-3,3,3-trifluoro-2-methoxycarbonyliminopropanoate
CID 13878283
Ethyl (2Z)-2-[(ethoxycarbonyl)imino]-3,3,3-trifluoropropanoate
CID 2758838
Propanoic acid, 2-[(ethoxycarbonyl)imino]-3,3,3-trifluoro-, methyl ester
CID 2759848
ethyl (2E)-2-ethoxycarbonylimino-3,3,3-trifluoropropanoate
CID 5706456
methyl (2E)-2-ethoxycarbonylimino-3,3,3-trifluoropropanoate
CID 5706518
Ethyl 2-[ethoxycarbonylimino]-3,3,3-trifluoro-propionate
CID 6197801
ethyl methyl (2Z)-2-(trifluoromethyl)-3-azabut-2-ene-1,4-dioate
CID 6197810
Methyl 2-acetylimino-3,3,3-trifluoropropanoate
CID 14825452
Methyl 3,3,3-trifluoro-2-methoxycarbonyliminopropanoate
CID 154791826
methyl (2Z)-3,3,3-trifluoro-2-methoxycarbonyliminopropanoate
CID 168442941

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-(2,2,2-trifluoroacetyl)iminopropanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-(2,2,2-trifluoroacetyl)iminopropanoate (CID 2758939) is ethyl 3,3,3-trifluoro-2-(2,2,2-trifluoroacetyl)iminopropanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-(2,2,2-trifluoroacetyl)iminopropanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-(2,2,2-trifluoroacetyl)iminopropanoate is CCOC(=O)/C(=N\C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-(2,2,2-trifluoroacetyl)iminopropanoate?
The InChIKey is FJAHWMXSGSBUES-LZWSPWQCSA-N. The full InChI is InChI=1S/C7H5F6NO3/c1-2-17-4(15)3(6(8,9)10)14-5(16)7(11,12)13/h2H2,1H3/b14-3+.
What are the key properties of ethyl 3,3,3-trifluoro-2-(2,2,2-trifluoroacetyl)iminopropanoate?
ethyl 3,3,3-trifluoro-2-(2,2,2-trifluoroacetyl)iminopropanoate has a molecular weight of 265.11 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-(2,2,2-trifluoroacetyl)iminopropanoate is sourced from PubChem (CID 2758939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).