[3-fluoro-5-(trifluoromethyl)phenyl] 2-diethoxyphosphorylacetate

C13H15F4O5P — CID 118593406

IUPAC[3-fluoro-5-(trifluoromethyl)phenyl] 2-diethoxyphosphorylacetate
SMILESCCOP(=O)(CC(=O)Oc1cc(F)cc(C(F)(F)F)c1)OCC
InChIInChI=1S/C13H15F4O5P/c1-3-20-23(19,21-4-2)8-12(18)22-11-6-9(13(15,16)17)5-10(14)7-11/h5-7H,3-4,8H2,1-2H3
InChIKeyHUSPIQXSMVKJQZ-UHFFFAOYSA-N
MW358.22 g/mol
LogP4.02
Rot. Bonds7

About [3-fluoro-5-(trifluoromethyl)phenyl] 2-diethoxyphosphorylacetate

[3-fluoro-5-(trifluoromethyl)phenyl] 2-diethoxyphosphorylacetate (PubChem CID 118593406) has the molecular formula C13H15F4O5P and a molecular weight of 358.22 g/mol. Its IUPAC name is [3-fluoro-5-(trifluoromethyl)phenyl] 2-diethoxyphosphorylacetate.

Molecular Properties

Compound Name[3-fluoro-5-(trifluoromethyl)phenyl] 2-diethoxyphosphorylacetate
PubChem CID118593406
Molecular FormulaC13H15F4O5P
Molecular Weight358.22 g/mol
Exact Mass358.06
IUPAC Name[3-fluoro-5-(trifluoromethyl)phenyl] 2-diethoxyphosphorylacetate
SMILESCCOP(=O)(CC(=O)Oc1cc(F)cc(C(F)(F)F)c1)OCC
InChIInChI=1S/C13H15F4O5P/c1-3-20-23(19,21-4-2)8-12(18)22-11-6-9(13(15,16)17)5-10(14)7-11/h5-7H,3-4,8H2,1-2H3
InChIKeyHUSPIQXSMVKJQZ-UHFFFAOYSA-N
XLogP4.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.22
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [3-fluoro-5-(trifluoromethyl)phenyl] 2-diethoxyphosphorylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-(trifluoromethyl)phenyl] 2-diethoxyphosphorylacetate?
The IUPAC name of [3-fluoro-5-(trifluoromethyl)phenyl] 2-diethoxyphosphorylacetate (CID 118593406) is [3-fluoro-5-(trifluoromethyl)phenyl] 2-diethoxyphosphorylacetate.
What is the SMILES notation for [3-fluoro-5-(trifluoromethyl)phenyl] 2-diethoxyphosphorylacetate?
The canonical SMILES for [3-fluoro-5-(trifluoromethyl)phenyl] 2-diethoxyphosphorylacetate is CCOP(=O)(CC(=O)Oc1cc(F)cc(C(F)(F)F)c1)OCC.
What is the InChIKey of [3-fluoro-5-(trifluoromethyl)phenyl] 2-diethoxyphosphorylacetate?
The InChIKey is HUSPIQXSMVKJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4O5P/c1-3-20-23(19,21-4-2)8-12(18)22-11-6-9(13(15,16)17)5-10(14)7-11/h5-7H,3-4,8H2,1-2H3.
What are the key properties of [3-fluoro-5-(trifluoromethyl)phenyl] 2-diethoxyphosphorylacetate?
[3-fluoro-5-(trifluoromethyl)phenyl] 2-diethoxyphosphorylacetate has a molecular weight of 358.22 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-(trifluoromethyl)phenyl] 2-diethoxyphosphorylacetate is sourced from PubChem (CID 118593406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).