ethyl 3,3,3-trifluoro-2-(C-fluoro-N-phenylcarbonimidoyl)propanoate

C12H11F4NO2 — CID 134921680

IUPACethyl 3,3,3-trifluoro-2-(C-fluoro-N-phenylcarbonimidoyl)propanoate
SMILESCCOC(=O)C(/C(F)=N/c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H11F4NO2/c1-2-19-11(18)9(12(14,15)16)10(13)17-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3/b17-10-
InChIKeyARKSGFSRAKKDCP-YVLHZVERSA-N
MW277.22 g/mol
LogP3.43
Rot. Bonds4

About ethyl 3,3,3-trifluoro-2-(C-fluoro-N-phenylcarbonimidoyl)propanoate

ethyl 3,3,3-trifluoro-2-(C-fluoro-N-phenylcarbonimidoyl)propanoate (PubChem CID 134921680) has the molecular formula C12H11F4NO2 and a molecular weight of 277.22 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-(C-fluoro-N-phenylcarbonimidoyl)propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-(C-fluoro-N-phenylcarbonimidoyl)propanoate
PubChem CID134921680
Molecular FormulaC12H11F4NO2
Molecular Weight277.22 g/mol
Exact Mass277.07
IUPAC Nameethyl 3,3,3-trifluoro-2-(C-fluoro-N-phenylcarbonimidoyl)propanoate
SMILESCCOC(=O)C(/C(F)=N/c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H11F4NO2/c1-2-19-11(18)9(12(14,15)16)10(13)17-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3/b17-10-
InChIKeyARKSGFSRAKKDCP-YVLHZVERSA-N
XLogP3.43
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3,3,3-trifluoro-2-(C-fluoro-N-phenylcarbonimidoyl)propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-(C-fluoro-N-phenylcarbonimidoyl)propanoate (CID 134921680) is ethyl 3,3,3-trifluoro-2-(C-fluoro-N-phenylcarbonimidoyl)propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-(C-fluoro-N-phenylcarbonimidoyl)propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-(C-fluoro-N-phenylcarbonimidoyl)propanoate is CCOC(=O)C(/C(F)=N/c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-(C-fluoro-N-phenylcarbonimidoyl)propanoate?
The InChIKey is ARKSGFSRAKKDCP-YVLHZVERSA-N. The full InChI is InChI=1S/C12H11F4NO2/c1-2-19-11(18)9(12(14,15)16)10(13)17-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3/b17-10-.
What are the key properties of ethyl 3,3,3-trifluoro-2-(C-fluoro-N-phenylcarbonimidoyl)propanoate?
ethyl 3,3,3-trifluoro-2-(C-fluoro-N-phenylcarbonimidoyl)propanoate has a molecular weight of 277.22 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-(C-fluoro-N-phenylcarbonimidoyl)propanoate is sourced from PubChem (CID 134921680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).