1,1,1,2,3,3-hexafluoropropan-2-yl bis(prop-2-ynyl) phosphate

C9H7F6O4P — CID 139345096

IUPAC1,1,1,2,3,3-hexafluoropropan-2-yl bis(prop-2-ynyl) phosphate
SMILESC#CCOP(=O)(OCC#C)OC(F)(C(F)F)C(F)(F)F
InChIInChI=1S/C9H7F6O4P/c1-3-5-17-20(16,18-6-4-2)19-8(12,7(10)11)9(13,14)15/h1-2,7H,5-6H2
InChIKeyLTZVUSWWGGATOB-UHFFFAOYSA-N
MW324.11 g/mol
LogP2.90
Rot. Bonds7

About 1,1,1,2,3,3-hexafluoropropan-2-yl bis(prop-2-ynyl) phosphate

1,1,1,2,3,3-hexafluoropropan-2-yl bis(prop-2-ynyl) phosphate (PubChem CID 139345096) has the molecular formula C9H7F6O4P and a molecular weight of 324.11 g/mol. Its IUPAC name is 1,1,1,2,3,3-hexafluoropropan-2-yl bis(prop-2-ynyl) phosphate.

Molecular Properties

Compound Name1,1,1,2,3,3-hexafluoropropan-2-yl bis(prop-2-ynyl) phosphate
PubChem CID139345096
Molecular FormulaC9H7F6O4P
Molecular Weight324.11 g/mol
Exact Mass324.00
IUPAC Name1,1,1,2,3,3-hexafluoropropan-2-yl bis(prop-2-ynyl) phosphate
SMILESC#CCOP(=O)(OCC#C)OC(F)(C(F)F)C(F)(F)F
InChIInChI=1S/C9H7F6O4P/c1-3-5-17-20(16,18-6-4-2)19-8(12,7(10)11)9(13,14)15/h1-2,7H,5-6H2
InChIKeyLTZVUSWWGGATOB-UHFFFAOYSA-N
XLogP2.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.11
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 1,1,1,2,3,3-hexafluoropropan-2-yl bis(prop-2-ynyl) phosphate?
The IUPAC name of 1,1,1,2,3,3-hexafluoropropan-2-yl bis(prop-2-ynyl) phosphate (CID 139345096) is 1,1,1,2,3,3-hexafluoropropan-2-yl bis(prop-2-ynyl) phosphate.
What is the SMILES notation for 1,1,1,2,3,3-hexafluoropropan-2-yl bis(prop-2-ynyl) phosphate?
The canonical SMILES for 1,1,1,2,3,3-hexafluoropropan-2-yl bis(prop-2-ynyl) phosphate is C#CCOP(=O)(OCC#C)OC(F)(C(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,3,3-hexafluoropropan-2-yl bis(prop-2-ynyl) phosphate?
The InChIKey is LTZVUSWWGGATOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F6O4P/c1-3-5-17-20(16,18-6-4-2)19-8(12,7(10)11)9(13,14)15/h1-2,7H,5-6H2.
What are the key properties of 1,1,1,2,3,3-hexafluoropropan-2-yl bis(prop-2-ynyl) phosphate?
1,1,1,2,3,3-hexafluoropropan-2-yl bis(prop-2-ynyl) phosphate has a molecular weight of 324.11 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,3,3-hexafluoropropan-2-yl bis(prop-2-ynyl) phosphate is sourced from PubChem (CID 139345096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).