bis(prop-2-ynyl) 1,1,1-trifluoropropan-2-yl phosphate

C9H10F3O4P — CID 163686133

IUPACbis(prop-2-ynyl) 1,1,1-trifluoropropan-2-yl phosphate
SMILESC#CCOP(=O)(OCC#C)OC(C)C(F)(F)F
InChIInChI=1S/C9H10F3O4P/c1-4-6-14-17(13,15-7-5-2)16-8(3)9(10,11)12/h1-2,8H,6-7H2,3H3
InChIKeyZSEJNSHXWHJEKL-UHFFFAOYSA-N
MW270.14 g/mol
LogP2.36
Rot. Bonds6

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

bis(prop-2-ynyl) 1,1,1-trifluoropropan-2-yl phosphate (PubChem CID 163686133) has the molecular formula C9H10F3O4P and a molecular weight of 270.14 g/mol. Its IUPAC name is bis(prop-2-ynyl) 1,1,1-trifluoropropan-2-yl phosphate.

Molecular Properties

Compound Namebis(prop-2-ynyl) 1,1,1-trifluoropropan-2-yl phosphate
PubChem CID163686133
Molecular FormulaC9H10F3O4P
Molecular Weight270.14 g/mol
Exact Mass270.03
IUPAC Namebis(prop-2-ynyl) 1,1,1-trifluoropropan-2-yl phosphate
SMILESC#CCOP(=O)(OCC#C)OC(C)C(F)(F)F
InChIInChI=1S/C9H10F3O4P/c1-4-6-14-17(13,15-7-5-2)16-8(3)9(10,11)12/h1-2,8H,6-7H2,3H3
InChIKeyZSEJNSHXWHJEKL-UHFFFAOYSA-N
XLogP2.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.14
LogP ≤ 52.36
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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Related Compounds

propan-2-yl bis(prop-2-ynyl) phosphate
CID 23470653
tert-butyl bis(prop-2-ynyl) phosphate
CID 134297129
2-dimethylphosphoryloxy-1,1,1-trifluoropropane
CID 87666896
propyl bis(prop-2-ynyl) phosphate
CID 23470663
dichloro prop-2-ynyl phosphate
CID 166457034
methyl(1,1,1-trifluoropropan-2-yloxy)phosphinic acid
CID 87127892
2-fluoropropan-2-yl dihydrogen phosphate;phosphoric acid;bis(prop-2-ynyl dihydrogen phosphate)
CID 174176284
3-[prop-2-ynoxy(prop-2-ynyl)phosphoryl]oxybut-1-ene
CID 175439589
2-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(1,1,1-trifluoropropan-2-yloxy)phosphoryl]-2-methylpropane
CID 58320049
(1,1,1-trifluoro-5-prop-2-ynyloct-7-yn-2-yl) dihydrogen phosphate
CID 175304100
(1-diethoxyphosphoryl-2,2,2-trifluoroethyl) diethyl phosphate
CID 13026280
N-[diethylamino(prop-2-ynoxy)phosphoryl]-N-ethylethanamine
CID 71444753

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-ynyl) 1,1,1-trifluoropropan-2-yl phosphate?
The IUPAC name of bis(prop-2-ynyl) 1,1,1-trifluoropropan-2-yl phosphate (CID 163686133) is bis(prop-2-ynyl) 1,1,1-trifluoropropan-2-yl phosphate.
What is the SMILES notation for bis(prop-2-ynyl) 1,1,1-trifluoropropan-2-yl phosphate?
The canonical SMILES for bis(prop-2-ynyl) 1,1,1-trifluoropropan-2-yl phosphate is C#CCOP(=O)(OCC#C)OC(C)C(F)(F)F.
What is the InChIKey of bis(prop-2-ynyl) 1,1,1-trifluoropropan-2-yl phosphate?
The InChIKey is ZSEJNSHXWHJEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3O4P/c1-4-6-14-17(13,15-7-5-2)16-8(3)9(10,11)12/h1-2,8H,6-7H2,3H3.
What are the key properties of bis(prop-2-ynyl) 1,1,1-trifluoropropan-2-yl phosphate?
bis(prop-2-ynyl) 1,1,1-trifluoropropan-2-yl phosphate has a molecular weight of 270.14 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-ynyl) 1,1,1-trifluoropropan-2-yl phosphate is sourced from PubChem (CID 163686133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).