ethyl 2-(tert-butyliminomethyl)-3-oxo-3-(2,4,5-trifluorophenyl)propanoate

C16H18F3NO3 — CID 54521145

IUPACethyl 2-(tert-butyliminomethyl)-3-oxo-3-(2,4,5-trifluorophenyl)propanoate
SMILESCCOC(=O)C(/C=N/C(C)(C)C)C(=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C16H18F3NO3/c1-5-23-15(22)10(8-20-16(2,3)4)14(21)9-6-12(18)13(19)7-11(9)17/h6-8,10H,5H2,1-4H3/b20-8+
InChIKeyYPXPWGSVRPUPGE-DNTJNYDQSA-N
MW329.32 g/mol
LogP3.34
Rot. Bonds5

About ethyl 2-(tert-butyliminomethyl)-3-oxo-3-(2,4,5-trifluorophenyl)propanoate

ethyl 2-(tert-butyliminomethyl)-3-oxo-3-(2,4,5-trifluorophenyl)propanoate (PubChem CID 54521145) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is ethyl 2-(tert-butyliminomethyl)-3-oxo-3-(2,4,5-trifluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(tert-butyliminomethyl)-3-oxo-3-(2,4,5-trifluorophenyl)propanoate
PubChem CID54521145
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Nameethyl 2-(tert-butyliminomethyl)-3-oxo-3-(2,4,5-trifluorophenyl)propanoate
SMILESCCOC(=O)C(/C=N/C(C)(C)C)C(=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C16H18F3NO3/c1-5-23-15(22)10(8-20-16(2,3)4)14(21)9-6-12(18)13(19)7-11(9)17/h6-8,10H,5H2,1-4H3/b20-8+
InChIKeyYPXPWGSVRPUPGE-DNTJNYDQSA-N
XLogP3.34
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(tert-butyliminomethyl)-3-oxo-3-(2,4,5-trifluorophenyl)propanoate?
The IUPAC name of ethyl 2-(tert-butyliminomethyl)-3-oxo-3-(2,4,5-trifluorophenyl)propanoate (CID 54521145) is ethyl 2-(tert-butyliminomethyl)-3-oxo-3-(2,4,5-trifluorophenyl)propanoate.
What is the SMILES notation for ethyl 2-(tert-butyliminomethyl)-3-oxo-3-(2,4,5-trifluorophenyl)propanoate?
The canonical SMILES for ethyl 2-(tert-butyliminomethyl)-3-oxo-3-(2,4,5-trifluorophenyl)propanoate is CCOC(=O)C(/C=N/C(C)(C)C)C(=O)c1cc(F)c(F)cc1F.
What is the InChIKey of ethyl 2-(tert-butyliminomethyl)-3-oxo-3-(2,4,5-trifluorophenyl)propanoate?
The InChIKey is YPXPWGSVRPUPGE-DNTJNYDQSA-N. The full InChI is InChI=1S/C16H18F3NO3/c1-5-23-15(22)10(8-20-16(2,3)4)14(21)9-6-12(18)13(19)7-11(9)17/h6-8,10H,5H2,1-4H3/b20-8+.
What are the key properties of ethyl 2-(tert-butyliminomethyl)-3-oxo-3-(2,4,5-trifluorophenyl)propanoate?
ethyl 2-(tert-butyliminomethyl)-3-oxo-3-(2,4,5-trifluorophenyl)propanoate has a molecular weight of 329.32 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(tert-butyliminomethyl)-3-oxo-3-(2,4,5-trifluorophenyl)propanoate is sourced from PubChem (CID 54521145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).