diethyl [(E)-3,4,4,4-tetrafluorobut-2-en-2-yl] phosphate

C8H13F4O4P — CID 134996655

IUPACdiethyl [(E)-3,4,4,4-tetrafluorobut-2-en-2-yl] phosphate
SMILESCCOP(=O)(OCC)O/C(C)=C(/F)C(F)(F)F
InChIInChI=1S/C8H13F4O4P/c1-4-14-17(13,15-5-2)16-6(3)7(9)8(10,11)12/h4-5H2,1-3H3/b7-6+
InChIKeyRBWLTHZJHOUQMS-VOTSOKGWSA-N
MW280.15 g/mol
LogP3.95
Rot. Bonds6

About diethyl [(E)-3,4,4,4-tetrafluorobut-2-en-2-yl] phosphate

diethyl [(E)-3,4,4,4-tetrafluorobut-2-en-2-yl] phosphate (PubChem CID 134996655) has the molecular formula C8H13F4O4P and a molecular weight of 280.15 g/mol. Its IUPAC name is diethyl [(E)-3,4,4,4-tetrafluorobut-2-en-2-yl] phosphate.

Molecular Properties

Compound Namediethyl [(E)-3,4,4,4-tetrafluorobut-2-en-2-yl] phosphate
PubChem CID134996655
Molecular FormulaC8H13F4O4P
Molecular Weight280.15 g/mol
Exact Mass280.05
IUPAC Namediethyl [(E)-3,4,4,4-tetrafluorobut-2-en-2-yl] phosphate
SMILESCCOP(=O)(OCC)O/C(C)=C(/F)C(F)(F)F
InChIInChI=1S/C8H13F4O4P/c1-4-14-17(13,15-5-2)16-6(3)7(9)8(10,11)12/h4-5H2,1-3H3/b7-6+
InChIKeyRBWLTHZJHOUQMS-VOTSOKGWSA-N
XLogP3.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.15
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze diethyl [(E)-3,4,4,4-tetrafluorobut-2-en-2-yl] phosphate 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 diethyl [(E)-3,4,4,4-tetrafluorobut-2-en-2-yl] phosphate?
The IUPAC name of diethyl [(E)-3,4,4,4-tetrafluorobut-2-en-2-yl] phosphate (CID 134996655) is diethyl [(E)-3,4,4,4-tetrafluorobut-2-en-2-yl] phosphate.
What is the SMILES notation for diethyl [(E)-3,4,4,4-tetrafluorobut-2-en-2-yl] phosphate?
The canonical SMILES for diethyl [(E)-3,4,4,4-tetrafluorobut-2-en-2-yl] phosphate is CCOP(=O)(OCC)O/C(C)=C(/F)C(F)(F)F.
What is the InChIKey of diethyl [(E)-3,4,4,4-tetrafluorobut-2-en-2-yl] phosphate?
The InChIKey is RBWLTHZJHOUQMS-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H13F4O4P/c1-4-14-17(13,15-5-2)16-6(3)7(9)8(10,11)12/h4-5H2,1-3H3/b7-6+.
What are the key properties of diethyl [(E)-3,4,4,4-tetrafluorobut-2-en-2-yl] phosphate?
diethyl [(E)-3,4,4,4-tetrafluorobut-2-en-2-yl] phosphate has a molecular weight of 280.15 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl [(E)-3,4,4,4-tetrafluorobut-2-en-2-yl] phosphate is sourced from PubChem (CID 134996655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).