diethyl [(Z)-1-[2-(trifluoromethyl)phenyl]ethylideneamino] phosphate

C13H17F3NO4P — CID 5382091

IUPACdiethyl [(Z)-1-[2-(trifluoromethyl)phenyl]ethylideneamino] phosphate
SMILESCCOP(=O)(OCC)O/N=C(/C)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H17F3NO4P/c1-4-19-22(18,20-5-2)21-17-10(3)11-8-6-7-9-12(11)13(14,15)16/h6-9H,4-5H2,1-3H3/b17-10-
InChIKeyWTADLMTZAQZFNJ-YVLHZVERSA-N
MW339.25 g/mol
LogP4.63
Rot. Bonds7

About diethyl [(Z)-1-[2-(trifluoromethyl)phenyl]ethylideneamino] phosphate

diethyl [(Z)-1-[2-(trifluoromethyl)phenyl]ethylideneamino] phosphate (PubChem CID 5382091) has the molecular formula C13H17F3NO4P and a molecular weight of 339.25 g/mol. Its IUPAC name is diethyl [(Z)-1-[2-(trifluoromethyl)phenyl]ethylideneamino] phosphate.

Molecular Properties

Compound Namediethyl [(Z)-1-[2-(trifluoromethyl)phenyl]ethylideneamino] phosphate
PubChem CID5382091
Molecular FormulaC13H17F3NO4P
Molecular Weight339.25 g/mol
Exact Mass339.08
IUPAC Namediethyl [(Z)-1-[2-(trifluoromethyl)phenyl]ethylideneamino] phosphate
SMILESCCOP(=O)(OCC)O/N=C(/C)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H17F3NO4P/c1-4-19-22(18,20-5-2)21-17-10(3)11-8-6-7-9-12(11)13(14,15)16/h6-9H,4-5H2,1-3H3/b17-10-
InChIKeyWTADLMTZAQZFNJ-YVLHZVERSA-N
XLogP4.63
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.25
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl [(Z)-1-[2-(trifluoromethyl)phenyl]ethylideneamino] phosphate?
The IUPAC name of diethyl [(Z)-1-[2-(trifluoromethyl)phenyl]ethylideneamino] phosphate (CID 5382091) is diethyl [(Z)-1-[2-(trifluoromethyl)phenyl]ethylideneamino] phosphate.
What is the SMILES notation for diethyl [(Z)-1-[2-(trifluoromethyl)phenyl]ethylideneamino] phosphate?
The canonical SMILES for diethyl [(Z)-1-[2-(trifluoromethyl)phenyl]ethylideneamino] phosphate is CCOP(=O)(OCC)O/N=C(/C)c1ccccc1C(F)(F)F.
What is the InChIKey of diethyl [(Z)-1-[2-(trifluoromethyl)phenyl]ethylideneamino] phosphate?
The InChIKey is WTADLMTZAQZFNJ-YVLHZVERSA-N. The full InChI is InChI=1S/C13H17F3NO4P/c1-4-19-22(18,20-5-2)21-17-10(3)11-8-6-7-9-12(11)13(14,15)16/h6-9H,4-5H2,1-3H3/b17-10-.
What are the key properties of diethyl [(Z)-1-[2-(trifluoromethyl)phenyl]ethylideneamino] phosphate?
diethyl [(Z)-1-[2-(trifluoromethyl)phenyl]ethylideneamino] phosphate has a molecular weight of 339.25 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl [(Z)-1-[2-(trifluoromethyl)phenyl]ethylideneamino] phosphate is sourced from PubChem (CID 5382091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).