methyl 2-ethoxycarbonylimino-3,3,3-trifluoropropanoate

C7H8F3NO4 — CID 2759848

IUPACmethyl 2-ethoxycarbonylimino-3,3,3-trifluoropropanoate
SMILESCCOC(=O)N=C(C(=O)OC)C(F)(F)F
InChIInChI=1S/C7H8F3NO4/c1-3-15-6(13)11-4(5(12)14-2)7(8,9)10/h3H2,1-2H3
InChIKeyRJEMIPZJWKAIED-UHFFFAOYSA-N
MW227.14 g/mol
LogP1.32
Rot. Bonds2

About methyl 2-ethoxycarbonylimino-3,3,3-trifluoropropanoate

methyl 2-ethoxycarbonylimino-3,3,3-trifluoropropanoate (PubChem CID 2759848) has the molecular formula C7H8F3NO4 and a molecular weight of 227.14 g/mol. Its IUPAC name is methyl 2-ethoxycarbonylimino-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Namemethyl 2-ethoxycarbonylimino-3,3,3-trifluoropropanoate
PubChem CID2759848
Molecular FormulaC7H8F3NO4
Molecular Weight227.14 g/mol
Exact Mass227.04
IUPAC Namemethyl 2-ethoxycarbonylimino-3,3,3-trifluoropropanoate
SMILESCCOC(=O)N=C(C(=O)OC)C(F)(F)F
InChIInChI=1S/C7H8F3NO4/c1-3-15-6(13)11-4(5(12)14-2)7(8,9)10/h3H2,1-2H3
InChIKeyRJEMIPZJWKAIED-UHFFFAOYSA-N
XLogP1.32
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.14
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-ethoxycarbonylimino-3,3,3-trifluoropropanoate?
The IUPAC name of methyl 2-ethoxycarbonylimino-3,3,3-trifluoropropanoate (CID 2759848) is methyl 2-ethoxycarbonylimino-3,3,3-trifluoropropanoate.
What is the SMILES notation for methyl 2-ethoxycarbonylimino-3,3,3-trifluoropropanoate?
The canonical SMILES for methyl 2-ethoxycarbonylimino-3,3,3-trifluoropropanoate is CCOC(=O)N=C(C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 2-ethoxycarbonylimino-3,3,3-trifluoropropanoate?
The InChIKey is RJEMIPZJWKAIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3NO4/c1-3-15-6(13)11-4(5(12)14-2)7(8,9)10/h3H2,1-2H3.
What are the key properties of methyl 2-ethoxycarbonylimino-3,3,3-trifluoropropanoate?
methyl 2-ethoxycarbonylimino-3,3,3-trifluoropropanoate has a molecular weight of 227.14 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethoxycarbonylimino-3,3,3-trifluoropropanoate is sourced from PubChem (CID 2759848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).