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

C6H3F6NO3 — CID 2760125

IUPACmethyl 3,3,3-trifluoro-2-(2,2,2-trifluoroacetyl)iminopropanoate
SMILESCOC(=O)/C(=N\C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H3F6NO3/c1-16-3(14)2(5(7,8)9)13-4(15)6(10,11)12/h1H3/b13-2+
InChIKeyXVAPGVSZBZOUTQ-XNJYKOPJSA-N
MW251.08 g/mol
LogP1.25
Rot. Bonds1

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

methyl 3,3,3-trifluoro-2-(2,2,2-trifluoroacetyl)iminopropanoate (PubChem CID 2760125) has the molecular formula C6H3F6NO3 and a molecular weight of 251.08 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-(2,2,2-trifluoroacetyl)iminopropanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-(2,2,2-trifluoroacetyl)iminopropanoate
PubChem CID2760125
Molecular FormulaC6H3F6NO3
Molecular Weight251.08 g/mol
Exact Mass251.00
IUPAC Namemethyl 3,3,3-trifluoro-2-(2,2,2-trifluoroacetyl)iminopropanoate
SMILESCOC(=O)/C(=N\C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H3F6NO3/c1-16-3(14)2(5(7,8)9)13-4(15)6(10,11)12/h1H3/b13-2+
InChIKeyXVAPGVSZBZOUTQ-XNJYKOPJSA-N
XLogP1.25
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.08
LogP ≤ 51.25
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 methyl 3,3,3-trifluoro-2-(2,2,2-trifluoroacetyl)iminopropanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-(2,2,2-trifluoroacetyl)iminopropanoate (CID 2760125) is methyl 3,3,3-trifluoro-2-(2,2,2-trifluoroacetyl)iminopropanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-(2,2,2-trifluoroacetyl)iminopropanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-(2,2,2-trifluoroacetyl)iminopropanoate is COC(=O)/C(=N\C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-(2,2,2-trifluoroacetyl)iminopropanoate?
The InChIKey is XVAPGVSZBZOUTQ-XNJYKOPJSA-N. The full InChI is InChI=1S/C6H3F6NO3/c1-16-3(14)2(5(7,8)9)13-4(15)6(10,11)12/h1H3/b13-2+.
What are the key properties of methyl 3,3,3-trifluoro-2-(2,2,2-trifluoroacetyl)iminopropanoate?
methyl 3,3,3-trifluoro-2-(2,2,2-trifluoroacetyl)iminopropanoate has a molecular weight of 251.08 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-(2,2,2-trifluoroacetyl)iminopropanoate is sourced from PubChem (CID 2760125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).