methyl (3E)-3-(2,2,2-trifluoroethoxyimino)butanoate

C7H10F3NO3 — CID 98069620

IUPACmethyl (3E)-3-(2,2,2-trifluoroethoxyimino)butanoate
SMILESCOC(=O)C/C(C)=N/OCC(F)(F)F
InChIInChI=1S/C7H10F3NO3/c1-5(3-6(12)13-2)11-14-4-7(8,9)10/h3-4H2,1-2H3/b11-5+
InChIKeyFUOACXMGDZSXKL-VZUCSPMQSA-N
MW213.15 g/mol
LogP1.50
Rot. Bonds4

About methyl (3E)-3-(2,2,2-trifluoroethoxyimino)butanoate

methyl (3E)-3-(2,2,2-trifluoroethoxyimino)butanoate (PubChem CID 98069620) has the molecular formula C7H10F3NO3 and a molecular weight of 213.15 g/mol. Its IUPAC name is methyl (3E)-3-(2,2,2-trifluoroethoxyimino)butanoate.

Molecular Properties

Compound Namemethyl (3E)-3-(2,2,2-trifluoroethoxyimino)butanoate
PubChem CID98069620
Molecular FormulaC7H10F3NO3
Molecular Weight213.15 g/mol
Exact Mass213.06
IUPAC Namemethyl (3E)-3-(2,2,2-trifluoroethoxyimino)butanoate
SMILESCOC(=O)C/C(C)=N/OCC(F)(F)F
InChIInChI=1S/C7H10F3NO3/c1-5(3-6(12)13-2)11-14-4-7(8,9)10/h3-4H2,1-2H3/b11-5+
InChIKeyFUOACXMGDZSXKL-VZUCSPMQSA-N
XLogP1.50
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.15
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3E)-3-(2,2,2-trifluoroethoxyimino)butanoate?
The IUPAC name of methyl (3E)-3-(2,2,2-trifluoroethoxyimino)butanoate (CID 98069620) is methyl (3E)-3-(2,2,2-trifluoroethoxyimino)butanoate.
What is the SMILES notation for methyl (3E)-3-(2,2,2-trifluoroethoxyimino)butanoate?
The canonical SMILES for methyl (3E)-3-(2,2,2-trifluoroethoxyimino)butanoate is COC(=O)C/C(C)=N/OCC(F)(F)F.
What is the InChIKey of methyl (3E)-3-(2,2,2-trifluoroethoxyimino)butanoate?
The InChIKey is FUOACXMGDZSXKL-VZUCSPMQSA-N. The full InChI is InChI=1S/C7H10F3NO3/c1-5(3-6(12)13-2)11-14-4-7(8,9)10/h3-4H2,1-2H3/b11-5+.
What are the key properties of methyl (3E)-3-(2,2,2-trifluoroethoxyimino)butanoate?
methyl (3E)-3-(2,2,2-trifluoroethoxyimino)butanoate has a molecular weight of 213.15 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E)-3-(2,2,2-trifluoroethoxyimino)butanoate is sourced from PubChem (CID 98069620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).