tris(2,2,2-trifluoro-1-phenylethyl) phosphate

C24H18F9O4P — CID 594366

IUPACtris(2,2,2-trifluoro-1-phenylethyl) phosphate
SMILESO=P(OC(c1ccccc1)C(F)(F)F)(OC(c1ccccc1)C(F)(F)F)OC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C24H18F9O4P/c25-22(26,27)19(16-10-4-1-5-11-16)35-38(34,36-20(23(28,29)30)17-12-6-2-7-13-17)37-21(24(31,32)33)18-14-8-3-9-15-18/h1-15,19-21H
InChIKeyCUNNMCHYGBFVCO-UHFFFAOYSA-N
MW572.36 g/mol
LogP9.06
Rot. Bonds9

About tris(2,2,2-trifluoro-1-phenylethyl) phosphate

tris(2,2,2-trifluoro-1-phenylethyl) phosphate (PubChem CID 594366) has the molecular formula C24H18F9O4P and a molecular weight of 572.36 g/mol. Its IUPAC name is tris(2,2,2-trifluoro-1-phenylethyl) phosphate.

Molecular Properties

Compound Nametris(2,2,2-trifluoro-1-phenylethyl) phosphate
PubChem CID594366
Molecular FormulaC24H18F9O4P
Molecular Weight572.36 g/mol
Exact Mass572.08
IUPAC Nametris(2,2,2-trifluoro-1-phenylethyl) phosphate
SMILESO=P(OC(c1ccccc1)C(F)(F)F)(OC(c1ccccc1)C(F)(F)F)OC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C24H18F9O4P/c25-22(26,27)19(16-10-4-1-5-11-16)35-38(34,36-20(23(28,29)30)17-12-6-2-7-13-17)37-21(24(31,32)33)18-14-8-3-9-15-18/h1-15,19-21H
InChIKeyCUNNMCHYGBFVCO-UHFFFAOYSA-N
XLogP9.06
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.36
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tribenzyl phosphate
CID 74359
Dibutyl 2,2,2-trifluoro-1-phenylethyl phosphate
CID 14026658
Diethyl 2,2,2-trifluoro-1-phenylethyl phosphate
CID 14026656
Benzyl diphenylphosphinate
CID 298803
2,2,3,3,4,4,4-Heptafluoro-1-phenylbutyl hydrogen phenylphosphonate
CID 2897885
Tetrabenzyl pyrophosphate
CID 563183
Dimethyl 2,2,2-trifluoro-1-phenylethyl phosphate
CID 11666354
Phosphoric acid (3-methylphenyl) phenyl (2,2,2-trifluoro-1-phenylethyl) ester
CID 3772905
Di-m-tolyl (2,2,2-trifluoro-1-phenylethyl) phosphate
CID 3288173
2,2,3,3,4,4,4-Heptafluoro-1-phenylbutyl diphenyl phosphate
CID 4650015
2,2,3,3,4,4,5,5,5-Nonafluoro-1-phenylpentyl bis(2,2,2-trifluoroethyl) phosphate
CID 4377776
Barium dibenzylphosphate
CID 201600

Frequently Asked Questions

What is the IUPAC name of tris(2,2,2-trifluoro-1-phenylethyl) phosphate?
The IUPAC name of tris(2,2,2-trifluoro-1-phenylethyl) phosphate (CID 594366) is tris(2,2,2-trifluoro-1-phenylethyl) phosphate.
What is the SMILES notation for tris(2,2,2-trifluoro-1-phenylethyl) phosphate?
The canonical SMILES for tris(2,2,2-trifluoro-1-phenylethyl) phosphate is O=P(OC(c1ccccc1)C(F)(F)F)(OC(c1ccccc1)C(F)(F)F)OC(c1ccccc1)C(F)(F)F.
What is the InChIKey of tris(2,2,2-trifluoro-1-phenylethyl) phosphate?
The InChIKey is CUNNMCHYGBFVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F9O4P/c25-22(26,27)19(16-10-4-1-5-11-16)35-38(34,36-20(23(28,29)30)17-12-6-2-7-13-17)37-21(24(31,32)33)18-14-8-3-9-15-18/h1-15,19-21H.
What are the key properties of tris(2,2,2-trifluoro-1-phenylethyl) phosphate?
tris(2,2,2-trifluoro-1-phenylethyl) phosphate has a molecular weight of 572.36 g/mol, XLogP of 9.06, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,2,2-trifluoro-1-phenylethyl) phosphate is sourced from PubChem (CID 594366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).