diphenyl [2,2,3,3-tetrafluoro-1-phenyl-3-(trifluoromethoxy)propyl] phosphate

C22H16F7O5P — CID 3462389

IUPACdiphenyl [2,2,3,3-tetrafluoro-1-phenyl-3-(trifluoromethoxy)propyl] phosphate
SMILESO=P(Oc1ccccc1)(Oc1ccccc1)OC(c1ccccc1)C(F)(F)C(F)(F)OC(F)(F)F
InChIInChI=1S/C22H16F7O5P/c23-20(24,21(25,26)34-22(27,28)29)19(16-10-4-1-5-11-16)33-35(30,31-17-12-6-2-7-13-17)32-18-14-8-3-9-15-18/h1-15,19H
InChIKeyBQQZYBWBYUCVRB-UHFFFAOYSA-N
MW524.33 g/mol
LogP7.77
Rot. Bonds10

About diphenyl [2,2,3,3-tetrafluoro-1-phenyl-3-(trifluoromethoxy)propyl] phosphate

diphenyl [2,2,3,3-tetrafluoro-1-phenyl-3-(trifluoromethoxy)propyl] phosphate (PubChem CID 3462389) has the molecular formula C22H16F7O5P and a molecular weight of 524.33 g/mol. Its IUPAC name is diphenyl [2,2,3,3-tetrafluoro-1-phenyl-3-(trifluoromethoxy)propyl] phosphate.

Molecular Properties

Compound Namediphenyl [2,2,3,3-tetrafluoro-1-phenyl-3-(trifluoromethoxy)propyl] phosphate
PubChem CID3462389
Molecular FormulaC22H16F7O5P
Molecular Weight524.33 g/mol
Exact Mass524.06
IUPAC Namediphenyl [2,2,3,3-tetrafluoro-1-phenyl-3-(trifluoromethoxy)propyl] phosphate
SMILESO=P(Oc1ccccc1)(Oc1ccccc1)OC(c1ccccc1)C(F)(F)C(F)(F)OC(F)(F)F
InChIInChI=1S/C22H16F7O5P/c23-20(24,21(25,26)34-22(27,28)29)19(16-10-4-1-5-11-16)33-35(30,31-17-12-6-2-7-13-17)32-18-14-8-3-9-15-18/h1-15,19H
InChIKeyBQQZYBWBYUCVRB-UHFFFAOYSA-N
XLogP7.77
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.33
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis[(1R)-2,2,3,3,4,4,5,5,5-nonafluoro-1-phenylpentyl] phenyl phosphate
CID 99683434
benzhydryl diphenyl phosphate
CID 13353620
[3-(1-chloro-2,2,2-trifluoroethyl)phenyl] diphenyl phosphate
CID 3266050
triphenyl phosphate;hydrate
CID 66881958
bis(4-diphenoxyphosphoryloxyphenyl) phenyl phosphate
CID 58066863
2-methylpropane;triphenyl phosphate
CID 91193965
1-fluoro-4-[methyl-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phosphoryl]oxybenzene
CID 11864620
chloro diphenyl phosphate;hydrate
CID 70610879
phenyl-(2,2,3,3-tetrafluoro-1-phenylbutoxy)phosphinic acid
CID 58071529
1,3-diphenylpropan-2-yl diphenyl phosphate
CID 45103115
1,1,1,2,3,3,3-heptadeuteriopropan-2-yl diphenyl phosphate
CID 139025846
ethyl (2R)-2-diphenoxyphosphoryloxy-2-phenylacetate
CID 134943975

Frequently Asked Questions

What is the IUPAC name of diphenyl [2,2,3,3-tetrafluoro-1-phenyl-3-(trifluoromethoxy)propyl] phosphate?
The IUPAC name of diphenyl [2,2,3,3-tetrafluoro-1-phenyl-3-(trifluoromethoxy)propyl] phosphate (CID 3462389) is diphenyl [2,2,3,3-tetrafluoro-1-phenyl-3-(trifluoromethoxy)propyl] phosphate.
What is the SMILES notation for diphenyl [2,2,3,3-tetrafluoro-1-phenyl-3-(trifluoromethoxy)propyl] phosphate?
The canonical SMILES for diphenyl [2,2,3,3-tetrafluoro-1-phenyl-3-(trifluoromethoxy)propyl] phosphate is O=P(Oc1ccccc1)(Oc1ccccc1)OC(c1ccccc1)C(F)(F)C(F)(F)OC(F)(F)F.
What is the InChIKey of diphenyl [2,2,3,3-tetrafluoro-1-phenyl-3-(trifluoromethoxy)propyl] phosphate?
The InChIKey is BQQZYBWBYUCVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F7O5P/c23-20(24,21(25,26)34-22(27,28)29)19(16-10-4-1-5-11-16)33-35(30,31-17-12-6-2-7-13-17)32-18-14-8-3-9-15-18/h1-15,19H.
What are the key properties of diphenyl [2,2,3,3-tetrafluoro-1-phenyl-3-(trifluoromethoxy)propyl] phosphate?
diphenyl [2,2,3,3-tetrafluoro-1-phenyl-3-(trifluoromethoxy)propyl] phosphate has a molecular weight of 524.33 g/mol, XLogP of 7.77, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl [2,2,3,3-tetrafluoro-1-phenyl-3-(trifluoromethoxy)propyl] phosphate is sourced from PubChem (CID 3462389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).