prop-2-ynyl bis(2,2,2-trifluoroethyl) phosphate

C7H7F6O4P — CID 158083490

IUPACprop-2-ynyl bis(2,2,2-trifluoroethyl) phosphate
SMILESC#CCOP(=O)(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C7H7F6O4P/c1-2-3-15-18(14,16-4-6(8,9)10)17-5-7(11,12)13/h1H,3-5H2
InChIKeyFNFQULXZTRFAOW-UHFFFAOYSA-N
MW300.09 g/mol
LogP2.90
Rot. Bonds6

About prop-2-ynyl bis(2,2,2-trifluoroethyl) phosphate

prop-2-ynyl bis(2,2,2-trifluoroethyl) phosphate (PubChem CID 158083490) has the molecular formula C7H7F6O4P and a molecular weight of 300.09 g/mol. Its IUPAC name is prop-2-ynyl bis(2,2,2-trifluoroethyl) phosphate.

Molecular Properties

Compound Nameprop-2-ynyl bis(2,2,2-trifluoroethyl) phosphate
PubChem CID158083490
Molecular FormulaC7H7F6O4P
Molecular Weight300.09 g/mol
Exact Mass300.00
IUPAC Nameprop-2-ynyl bis(2,2,2-trifluoroethyl) phosphate
SMILESC#CCOP(=O)(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C7H7F6O4P/c1-2-3-15-18(14,16-4-6(8,9)10)17-5-7(11,12)13/h1H,3-5H2
InChIKeyFNFQULXZTRFAOW-UHFFFAOYSA-N
XLogP2.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.09
LogP ≤ 52.90
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 prop-2-ynyl bis(2,2,2-trifluoroethyl) phosphate?
The IUPAC name of prop-2-ynyl bis(2,2,2-trifluoroethyl) phosphate (CID 158083490) is prop-2-ynyl bis(2,2,2-trifluoroethyl) phosphate.
What is the SMILES notation for prop-2-ynyl bis(2,2,2-trifluoroethyl) phosphate?
The canonical SMILES for prop-2-ynyl bis(2,2,2-trifluoroethyl) phosphate is C#CCOP(=O)(OCC(F)(F)F)OCC(F)(F)F.
What is the InChIKey of prop-2-ynyl bis(2,2,2-trifluoroethyl) phosphate?
The InChIKey is FNFQULXZTRFAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F6O4P/c1-2-3-15-18(14,16-4-6(8,9)10)17-5-7(11,12)13/h1H,3-5H2.
What are the key properties of prop-2-ynyl bis(2,2,2-trifluoroethyl) phosphate?
prop-2-ynyl bis(2,2,2-trifluoroethyl) phosphate has a molecular weight of 300.09 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl bis(2,2,2-trifluoroethyl) phosphate is sourced from PubChem (CID 158083490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).