diethyl [(E)-3-[4-(trifluoromethyl)phenyl]but-2-enyl] phosphate

C15H20F3O4P — CID 101106443

IUPACdiethyl [(E)-3-[4-(trifluoromethyl)phenyl]but-2-enyl] phosphate
SMILESCCOP(=O)(OCC)OC/C=C(\C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H20F3O4P/c1-4-20-23(19,21-5-2)22-11-10-12(3)13-6-8-14(9-7-13)15(16,17)18/h6-10H,4-5,11H2,1-3H3/b12-10+
InChIKeySEOYOVGKIMJPDJ-ZRDIBKRKSA-N
MW352.29 g/mol
LogP5.31
Rot. Bonds8

About diethyl [(E)-3-[4-(trifluoromethyl)phenyl]but-2-enyl] phosphate

diethyl [(E)-3-[4-(trifluoromethyl)phenyl]but-2-enyl] phosphate (PubChem CID 101106443) has the molecular formula C15H20F3O4P and a molecular weight of 352.29 g/mol. Its IUPAC name is diethyl [(E)-3-[4-(trifluoromethyl)phenyl]but-2-enyl] phosphate.

Molecular Properties

Compound Namediethyl [(E)-3-[4-(trifluoromethyl)phenyl]but-2-enyl] phosphate
PubChem CID101106443
Molecular FormulaC15H20F3O4P
Molecular Weight352.29 g/mol
Exact Mass352.11
IUPAC Namediethyl [(E)-3-[4-(trifluoromethyl)phenyl]but-2-enyl] phosphate
SMILESCCOP(=O)(OCC)OC/C=C(\C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H20F3O4P/c1-4-20-23(19,21-5-2)22-11-10-12(3)13-6-8-14(9-7-13)15(16,17)18/h6-10H,4-5,11H2,1-3H3/b12-10+
InChIKeySEOYOVGKIMJPDJ-ZRDIBKRKSA-N
XLogP5.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.29
LogP ≤ 55.31
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 [(E)-3-[4-(trifluoromethyl)phenyl]but-2-enyl] phosphate?
The IUPAC name of diethyl [(E)-3-[4-(trifluoromethyl)phenyl]but-2-enyl] phosphate (CID 101106443) is diethyl [(E)-3-[4-(trifluoromethyl)phenyl]but-2-enyl] phosphate.
What is the SMILES notation for diethyl [(E)-3-[4-(trifluoromethyl)phenyl]but-2-enyl] phosphate?
The canonical SMILES for diethyl [(E)-3-[4-(trifluoromethyl)phenyl]but-2-enyl] phosphate is CCOP(=O)(OCC)OC/C=C(\C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of diethyl [(E)-3-[4-(trifluoromethyl)phenyl]but-2-enyl] phosphate?
The InChIKey is SEOYOVGKIMJPDJ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C15H20F3O4P/c1-4-20-23(19,21-5-2)22-11-10-12(3)13-6-8-14(9-7-13)15(16,17)18/h6-10H,4-5,11H2,1-3H3/b12-10+.
What are the key properties of diethyl [(E)-3-[4-(trifluoromethyl)phenyl]but-2-enyl] phosphate?
diethyl [(E)-3-[4-(trifluoromethyl)phenyl]but-2-enyl] phosphate has a molecular weight of 352.29 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl [(E)-3-[4-(trifluoromethyl)phenyl]but-2-enyl] phosphate is sourced from PubChem (CID 101106443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).