ethyl (2Z)-2-ethoxycarbonylimino-3,3,3-trifluoropropanoate

C8H10F3NO4 — CID 6197801

IUPACethyl (2Z)-2-ethoxycarbonylimino-3,3,3-trifluoropropanoate
SMILESCCOC(=O)/N=C(/C(=O)OCC)C(F)(F)F
InChIInChI=1S/C8H10F3NO4/c1-3-15-6(13)5(8(9,10)11)12-7(14)16-4-2/h3-4H2,1-2H3/b12-5-
InChIKeyPWYYIAKBASUUEE-XGICHPGQSA-N
MW241.16 g/mol
LogP1.71
Rot. Bonds3

About ethyl (2Z)-2-ethoxycarbonylimino-3,3,3-trifluoropropanoate

ethyl (2Z)-2-ethoxycarbonylimino-3,3,3-trifluoropropanoate (PubChem CID 6197801) has the molecular formula C8H10F3NO4 and a molecular weight of 241.16 g/mol. Its IUPAC name is ethyl (2Z)-2-ethoxycarbonylimino-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-ethoxycarbonylimino-3,3,3-trifluoropropanoate
PubChem CID6197801
Molecular FormulaC8H10F3NO4
Molecular Weight241.16 g/mol
Exact Mass241.06
IUPAC Nameethyl (2Z)-2-ethoxycarbonylimino-3,3,3-trifluoropropanoate
SMILESCCOC(=O)/N=C(/C(=O)OCC)C(F)(F)F
InChIInChI=1S/C8H10F3NO4/c1-3-15-6(13)5(8(9,10)11)12-7(14)16-4-2/h3-4H2,1-2H3/b12-5-
InChIKeyPWYYIAKBASUUEE-XGICHPGQSA-N
XLogP1.71
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.16
LogP ≤ 51.71
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 ethyl (2Z)-2-ethoxycarbonylimino-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl (2Z)-2-ethoxycarbonylimino-3,3,3-trifluoropropanoate (CID 6197801) is ethyl (2Z)-2-ethoxycarbonylimino-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl (2Z)-2-ethoxycarbonylimino-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl (2Z)-2-ethoxycarbonylimino-3,3,3-trifluoropropanoate is CCOC(=O)/N=C(/C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl (2Z)-2-ethoxycarbonylimino-3,3,3-trifluoropropanoate?
The InChIKey is PWYYIAKBASUUEE-XGICHPGQSA-N. The full InChI is InChI=1S/C8H10F3NO4/c1-3-15-6(13)5(8(9,10)11)12-7(14)16-4-2/h3-4H2,1-2H3/b12-5-.
What are the key properties of ethyl (2Z)-2-ethoxycarbonylimino-3,3,3-trifluoropropanoate?
ethyl (2Z)-2-ethoxycarbonylimino-3,3,3-trifluoropropanoate has a molecular weight of 241.16 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-ethoxycarbonylimino-3,3,3-trifluoropropanoate is sourced from PubChem (CID 6197801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).