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

C14H18F3O4P — CID 11302170

IUPACdiethyl [(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] phosphate
SMILESCCOP(=O)(OCC)OC/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H18F3O4P/c1-3-19-22(18,20-4-2)21-11-5-6-12-7-9-13(10-8-12)14(15,16)17/h5-10H,3-4,11H2,1-2H3/b6-5+
InChIKeyCLLJOYGAHMDGBN-AATRIKPKSA-N
MW338.26 g/mol
LogP4.92
Rot. Bonds8

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

diethyl [(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] phosphate (PubChem CID 11302170) has the molecular formula C14H18F3O4P and a molecular weight of 338.26 g/mol. Its IUPAC name is diethyl [(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] phosphate.

Molecular Properties

Compound Namediethyl [(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] phosphate
PubChem CID11302170
Molecular FormulaC14H18F3O4P
Molecular Weight338.26 g/mol
Exact Mass338.09
IUPAC Namediethyl [(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] phosphate
SMILESCCOP(=O)(OCC)OC/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H18F3O4P/c1-3-19-22(18,20-4-2)21-11-5-6-12-7-9-13(10-8-12)14(15,16)17/h5-10H,3-4,11H2,1-2H3/b6-5+
InChIKeyCLLJOYGAHMDGBN-AATRIKPKSA-N
XLogP4.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 54.92
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]prop-2-enyl] phosphate?
The IUPAC name of diethyl [(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] phosphate (CID 11302170) is diethyl [(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] phosphate.
What is the SMILES notation for diethyl [(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] phosphate?
The canonical SMILES for diethyl [(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] phosphate is CCOP(=O)(OCC)OC/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of diethyl [(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] phosphate?
The InChIKey is CLLJOYGAHMDGBN-AATRIKPKSA-N. The full InChI is InChI=1S/C14H18F3O4P/c1-3-19-22(18,20-4-2)21-11-5-6-12-7-9-13(10-8-12)14(15,16)17/h5-10H,3-4,11H2,1-2H3/b6-5+.
What are the key properties of diethyl [(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] phosphate?
diethyl [(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] phosphate has a molecular weight of 338.26 g/mol, XLogP of 4.92, 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]prop-2-enyl] phosphate is sourced from PubChem (CID 11302170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).