diethyl (2,2,2-trifluoro-1-phenylethyl) phosphate

C12H16F3O4P — CID 14026656

IUPACdiethyl (2,2,2-trifluoro-1-phenylethyl) phosphate
SMILESCCOP(=O)(OCC)OC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H16F3O4P/c1-3-17-20(16,18-4-2)19-11(12(13,14)15)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3
InChIKeyLLGREQYHEQMYRW-UHFFFAOYSA-N
MW312.22 g/mol
LogP4.49
Rot. Bonds7

About diethyl (2,2,2-trifluoro-1-phenylethyl) phosphate

diethyl (2,2,2-trifluoro-1-phenylethyl) phosphate (PubChem CID 14026656) has the molecular formula C12H16F3O4P and a molecular weight of 312.22 g/mol. Its IUPAC name is diethyl (2,2,2-trifluoro-1-phenylethyl) phosphate.

Molecular Properties

Compound Namediethyl (2,2,2-trifluoro-1-phenylethyl) phosphate
PubChem CID14026656
Molecular FormulaC12H16F3O4P
Molecular Weight312.22 g/mol
Exact Mass312.07
IUPAC Namediethyl (2,2,2-trifluoro-1-phenylethyl) phosphate
SMILESCCOP(=O)(OCC)OC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H16F3O4P/c1-3-17-20(16,18-4-2)19-11(12(13,14)15)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3
InChIKeyLLGREQYHEQMYRW-UHFFFAOYSA-N
XLogP4.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.22
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (2,2,2-trifluoro-1-phenylethyl) phosphate?
The IUPAC name of diethyl (2,2,2-trifluoro-1-phenylethyl) phosphate (CID 14026656) is diethyl (2,2,2-trifluoro-1-phenylethyl) phosphate.
What is the SMILES notation for diethyl (2,2,2-trifluoro-1-phenylethyl) phosphate?
The canonical SMILES for diethyl (2,2,2-trifluoro-1-phenylethyl) phosphate is CCOP(=O)(OCC)OC(c1ccccc1)C(F)(F)F.
What is the InChIKey of diethyl (2,2,2-trifluoro-1-phenylethyl) phosphate?
The InChIKey is LLGREQYHEQMYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3O4P/c1-3-17-20(16,18-4-2)19-11(12(13,14)15)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3.
What are the key properties of diethyl (2,2,2-trifluoro-1-phenylethyl) phosphate?
diethyl (2,2,2-trifluoro-1-phenylethyl) phosphate has a molecular weight of 312.22 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2,2,2-trifluoro-1-phenylethyl) phosphate is sourced from PubChem (CID 14026656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).