bis(prop-2-ynyl) trifluoromethyl phosphate

C7H6F3O4P — CID 139345117

IUPACbis(prop-2-ynyl) trifluoromethyl phosphate
SMILESC#CCOP(=O)(OCC#C)OC(F)(F)F
InChIInChI=1S/C7H6F3O4P/c1-3-5-12-15(11,13-6-4-2)14-7(8,9)10/h1-2H,5-6H2
InChIKeyHPZCUDJYOUMWRW-UHFFFAOYSA-N
MW242.09 g/mol
LogP1.93
Rot. Bonds5

About bis(prop-2-ynyl) trifluoromethyl phosphate

bis(prop-2-ynyl) trifluoromethyl phosphate (PubChem CID 139345117) has the molecular formula C7H6F3O4P and a molecular weight of 242.09 g/mol. Its IUPAC name is bis(prop-2-ynyl) trifluoromethyl phosphate.

Molecular Properties

Compound Namebis(prop-2-ynyl) trifluoromethyl phosphate
PubChem CID139345117
Molecular FormulaC7H6F3O4P
Molecular Weight242.09 g/mol
Exact Mass242.00
IUPAC Namebis(prop-2-ynyl) trifluoromethyl phosphate
SMILESC#CCOP(=O)(OCC#C)OC(F)(F)F
InChIInChI=1S/C7H6F3O4P/c1-3-5-12-15(11,13-6-4-2)14-7(8,9)10/h1-2H,5-6H2
InChIKeyHPZCUDJYOUMWRW-UHFFFAOYSA-N
XLogP1.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.09
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(prop-2-ynyl) trifluoromethyl phosphate?
The IUPAC name of bis(prop-2-ynyl) trifluoromethyl phosphate (CID 139345117) is bis(prop-2-ynyl) trifluoromethyl phosphate.
What is the SMILES notation for bis(prop-2-ynyl) trifluoromethyl phosphate?
The canonical SMILES for bis(prop-2-ynyl) trifluoromethyl phosphate is C#CCOP(=O)(OCC#C)OC(F)(F)F.
What is the InChIKey of bis(prop-2-ynyl) trifluoromethyl phosphate?
The InChIKey is HPZCUDJYOUMWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3O4P/c1-3-5-12-15(11,13-6-4-2)14-7(8,9)10/h1-2H,5-6H2.
What are the key properties of bis(prop-2-ynyl) trifluoromethyl phosphate?
bis(prop-2-ynyl) trifluoromethyl phosphate has a molecular weight of 242.09 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-ynyl) trifluoromethyl phosphate is sourced from PubChem (CID 139345117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).