ethyl 2-(C-ethoxy-N-phenylcarbonimidoyl)-3,3,3-trifluoropropanoate

C14H16F3NO3 — CID 134921345

IUPACethyl 2-(C-ethoxy-N-phenylcarbonimidoyl)-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(/C(=N/c1ccccc1)OCC)C(F)(F)F
InChIInChI=1S/C14H16F3NO3/c1-3-20-12(18-10-8-6-5-7-9-10)11(14(15,16)17)13(19)21-4-2/h5-9,11H,3-4H2,1-2H3/b18-12-
InChIKeyLIQYCHGDXNLRLL-PDGQHHTCSA-N
MW303.28 g/mol
LogP3.49
Rot. Bonds5

About ethyl 2-(C-ethoxy-N-phenylcarbonimidoyl)-3,3,3-trifluoropropanoate

ethyl 2-(C-ethoxy-N-phenylcarbonimidoyl)-3,3,3-trifluoropropanoate (PubChem CID 134921345) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is ethyl 2-(C-ethoxy-N-phenylcarbonimidoyl)-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl 2-(C-ethoxy-N-phenylcarbonimidoyl)-3,3,3-trifluoropropanoate
PubChem CID134921345
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Nameethyl 2-(C-ethoxy-N-phenylcarbonimidoyl)-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(/C(=N/c1ccccc1)OCC)C(F)(F)F
InChIInChI=1S/C14H16F3NO3/c1-3-20-12(18-10-8-6-5-7-9-10)11(14(15,16)17)13(19)21-4-2/h5-9,11H,3-4H2,1-2H3/b18-12-
InChIKeyLIQYCHGDXNLRLL-PDGQHHTCSA-N
XLogP3.49
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

CID 12687610
CID 12687610
CID 23263670
CID 23263670
CID 15273553
CID 15273553
CID 13699611
CID 13699611
CID 129808041
CID 129808041
CID 129808060
CID 129808060
CID 134921680
CID 134921680
CID 134921844
CID 134921844
CID 139237300
CID 139237300
CID 178342588
CID 178342588
CID 588933
CID 588933
CID 19796791
CID 19796791

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(C-ethoxy-N-phenylcarbonimidoyl)-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl 2-(C-ethoxy-N-phenylcarbonimidoyl)-3,3,3-trifluoropropanoate (CID 134921345) is ethyl 2-(C-ethoxy-N-phenylcarbonimidoyl)-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl 2-(C-ethoxy-N-phenylcarbonimidoyl)-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl 2-(C-ethoxy-N-phenylcarbonimidoyl)-3,3,3-trifluoropropanoate is CCOC(=O)C(/C(=N/c1ccccc1)OCC)C(F)(F)F.
What is the InChIKey of ethyl 2-(C-ethoxy-N-phenylcarbonimidoyl)-3,3,3-trifluoropropanoate?
The InChIKey is LIQYCHGDXNLRLL-PDGQHHTCSA-N. The full InChI is InChI=1S/C14H16F3NO3/c1-3-20-12(18-10-8-6-5-7-9-10)11(14(15,16)17)13(19)21-4-2/h5-9,11H,3-4H2,1-2H3/b18-12-.
What are the key properties of ethyl 2-(C-ethoxy-N-phenylcarbonimidoyl)-3,3,3-trifluoropropanoate?
ethyl 2-(C-ethoxy-N-phenylcarbonimidoyl)-3,3,3-trifluoropropanoate has a molecular weight of 303.28 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(C-ethoxy-N-phenylcarbonimidoyl)-3,3,3-trifluoropropanoate is sourced from PubChem (CID 134921345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).