ethyl 2-ethoxycarbonylimino-3,3,3-trifluoropropanoate

C8H10F3NO4 — CID 2758838

IUPACethyl 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
InChIKeyPWYYIAKBASUUEE-UHFFFAOYSA-N
MW241.16 g/mol
LogP1.71
Rot. Bonds3

About ethyl 2-ethoxycarbonylimino-3,3,3-trifluoropropanoate

ethyl 2-ethoxycarbonylimino-3,3,3-trifluoropropanoate (PubChem CID 2758838) has the molecular formula C8H10F3NO4 and a molecular weight of 241.16 g/mol. Its IUPAC name is ethyl 2-ethoxycarbonylimino-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl 2-ethoxycarbonylimino-3,3,3-trifluoropropanoate
PubChem CID2758838
Molecular FormulaC8H10F3NO4
Molecular Weight241.16 g/mol
Exact Mass241.06
IUPAC Nameethyl 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
InChIKeyPWYYIAKBASUUEE-UHFFFAOYSA-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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Related Compounds

2-(tert-Butoxycarbonylimino)-3,3,3-trifluoropropanoic acid methyl ester
CID 2759830
Methyl 2-((tert-butoxycarbonyl)imino)-3,3,3-trifluoropropanoate
CID 5706512
methyl (2Z)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 6197808
Ethyl 2-((tert-butoxycarbonyl)imino)-3,3,3-trifluoropropanoate
CID 5706451
methyl (2E)-3,3,3-trifluoro-2-methoxycarbonyliminopropanoate
CID 13878283
2-tert-Butoxycarbonylimino-3,3,3-trifluoro-propionic acid ethyl ester
CID 2758811
Ethyl 2-[(tert-butoxycarbonyl)imino]-3,3,3-trifluoropropanoate
CID 6387544
Ethyl 3-ethoxycarbonylimino-4,4,4-trifluorobutanoate
CID 57278485
Ethyl 3,3,3-trifluoro-2-(2,2,2-trifluoroacetyl)iminopropanoate
CID 2758939
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxycarbonylimino-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl 2-ethoxycarbonylimino-3,3,3-trifluoropropanoate (CID 2758838) is ethyl 2-ethoxycarbonylimino-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl 2-ethoxycarbonylimino-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl 2-ethoxycarbonylimino-3,3,3-trifluoropropanoate is CCOC(=O)N=C(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 2-ethoxycarbonylimino-3,3,3-trifluoropropanoate?
The InChIKey is PWYYIAKBASUUEE-UHFFFAOYSA-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.
What are the key properties of ethyl 2-ethoxycarbonylimino-3,3,3-trifluoropropanoate?
ethyl 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 2-ethoxycarbonylimino-3,3,3-trifluoropropanoate is sourced from PubChem (CID 2758838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).