diethyl 1,1,3,3,3-pentafluoroprop-1-en-2-yl phosphate

C7H10F5O4P — CID 12845770

IUPACdiethyl 1,1,3,3,3-pentafluoroprop-1-en-2-yl phosphate
SMILESCCOP(=O)(OCC)OC(=C(F)F)C(F)(F)F
InChIInChI=1S/C7H10F5O4P/c1-3-14-17(13,15-4-2)16-5(6(8)9)7(10,11)12/h3-4H2,1-2H3
InChIKeyPMJOVOMBNGHUNT-UHFFFAOYSA-N
MW284.12 g/mol
LogP3.85
Rot. Bonds6

About diethyl 1,1,3,3,3-pentafluoroprop-1-en-2-yl phosphate

diethyl 1,1,3,3,3-pentafluoroprop-1-en-2-yl phosphate (PubChem CID 12845770) has the molecular formula C7H10F5O4P and a molecular weight of 284.12 g/mol. Its IUPAC name is diethyl 1,1,3,3,3-pentafluoroprop-1-en-2-yl phosphate.

Molecular Properties

Compound Namediethyl 1,1,3,3,3-pentafluoroprop-1-en-2-yl phosphate
PubChem CID12845770
Molecular FormulaC7H10F5O4P
Molecular Weight284.12 g/mol
Exact Mass284.02
IUPAC Namediethyl 1,1,3,3,3-pentafluoroprop-1-en-2-yl phosphate
SMILESCCOP(=O)(OCC)OC(=C(F)F)C(F)(F)F
InChIInChI=1S/C7H10F5O4P/c1-3-14-17(13,15-4-2)16-5(6(8)9)7(10,11)12/h3-4H2,1-2H3
InChIKeyPMJOVOMBNGHUNT-UHFFFAOYSA-N
XLogP3.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.12
LogP ≤ 53.85
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'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 1,1,3,3,3-pentafluoroprop-1-en-2-yl phosphate?
The IUPAC name of diethyl 1,1,3,3,3-pentafluoroprop-1-en-2-yl phosphate (CID 12845770) is diethyl 1,1,3,3,3-pentafluoroprop-1-en-2-yl phosphate.
What is the SMILES notation for diethyl 1,1,3,3,3-pentafluoroprop-1-en-2-yl phosphate?
The canonical SMILES for diethyl 1,1,3,3,3-pentafluoroprop-1-en-2-yl phosphate is CCOP(=O)(OCC)OC(=C(F)F)C(F)(F)F.
What is the InChIKey of diethyl 1,1,3,3,3-pentafluoroprop-1-en-2-yl phosphate?
The InChIKey is PMJOVOMBNGHUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F5O4P/c1-3-14-17(13,15-4-2)16-5(6(8)9)7(10,11)12/h3-4H2,1-2H3.
What are the key properties of diethyl 1,1,3,3,3-pentafluoroprop-1-en-2-yl phosphate?
diethyl 1,1,3,3,3-pentafluoroprop-1-en-2-yl phosphate has a molecular weight of 284.12 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1,1,3,3,3-pentafluoroprop-1-en-2-yl phosphate is sourced from PubChem (CID 12845770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).