[3-(1-chloro-2,2,2-trifluoroethyl)phenyl] diphenyl phosphate

C20H15ClF3O4P — CID 3266050

IUPAC[3-(1-chloro-2,2,2-trifluoroethyl)phenyl] diphenyl phosphate
SMILESO=P(Oc1ccccc1)(Oc1ccccc1)Oc1cccc(C(Cl)C(F)(F)F)c1
InChIInChI=1S/C20H15ClF3O4P/c21-19(20(22,23)24)15-8-7-13-18(14-15)28-29(25,26-16-9-3-1-4-10-16)27-17-11-5-2-6-12-17/h1-14,19H
InChIKeyHTNJHEQGWYGACT-UHFFFAOYSA-N
MW442.76 g/mol
LogP7.17
Rot. Bonds7

About [3-(1-chloro-2,2,2-trifluoroethyl)phenyl] diphenyl phosphate

[3-(1-chloro-2,2,2-trifluoroethyl)phenyl] diphenyl phosphate (PubChem CID 3266050) has the molecular formula C20H15ClF3O4P and a molecular weight of 442.76 g/mol. Its IUPAC name is [3-(1-chloro-2,2,2-trifluoroethyl)phenyl] diphenyl phosphate.

Molecular Properties

Compound Name[3-(1-chloro-2,2,2-trifluoroethyl)phenyl] diphenyl phosphate
PubChem CID3266050
Molecular FormulaC20H15ClF3O4P
Molecular Weight442.76 g/mol
Exact Mass442.03
IUPAC Name[3-(1-chloro-2,2,2-trifluoroethyl)phenyl] diphenyl phosphate
SMILESO=P(Oc1ccccc1)(Oc1ccccc1)Oc1cccc(C(Cl)C(F)(F)F)c1
InChIInChI=1S/C20H15ClF3O4P/c21-19(20(22,23)24)15-8-7-13-18(14-15)28-29(25,26-16-9-3-1-4-10-16)27-17-11-5-2-6-12-17/h1-14,19H
InChIKeyHTNJHEQGWYGACT-UHFFFAOYSA-N
XLogP7.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.76
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-fluorophenyl) diphenyl phosphate
CID 154131589
triphenyl phosphate;hydrate
CID 66881958
bis(4-diphenoxyphosphoryloxyphenyl) phenyl phosphate
CID 58066863
benzhydryl diphenyl phosphate
CID 13353620
2-methylpropane;triphenyl phosphate
CID 91193965
(3,4-difluorophenyl) diphenyl phosphate
CID 138736983
bis(3,4-difluorophenyl) phenyl phosphate
CID 138736917
(3-diphenoxyphosphanyloxyphenyl) diphenyl phosphate
CID 166967695
tris[4-(1-phenylethyl)phenyl] phosphate
CID 519343
bis[(1R)-2,2,3,3,4,4,5,5,5-nonafluoro-1-phenylpentyl] phenyl phosphate
CID 99683434
oxo-[3-[[3-[oxo(phenoxy)phosphaniumyl]oxyphenoxy]-phenoxyphosphoryl]oxyphenoxy]-phenoxyphosphanium
CID 20712633
2-chloro-2-[3-(trifluoromethoxy)phenyl]acetyl chloride
CID 87204041

Frequently Asked Questions

What is the IUPAC name of [3-(1-chloro-2,2,2-trifluoroethyl)phenyl] diphenyl phosphate?
The IUPAC name of [3-(1-chloro-2,2,2-trifluoroethyl)phenyl] diphenyl phosphate (CID 3266050) is [3-(1-chloro-2,2,2-trifluoroethyl)phenyl] diphenyl phosphate.
What is the SMILES notation for [3-(1-chloro-2,2,2-trifluoroethyl)phenyl] diphenyl phosphate?
The canonical SMILES for [3-(1-chloro-2,2,2-trifluoroethyl)phenyl] diphenyl phosphate is O=P(Oc1ccccc1)(Oc1ccccc1)Oc1cccc(C(Cl)C(F)(F)F)c1.
What is the InChIKey of [3-(1-chloro-2,2,2-trifluoroethyl)phenyl] diphenyl phosphate?
The InChIKey is HTNJHEQGWYGACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3O4P/c21-19(20(22,23)24)15-8-7-13-18(14-15)28-29(25,26-16-9-3-1-4-10-16)27-17-11-5-2-6-12-17/h1-14,19H.
What are the key properties of [3-(1-chloro-2,2,2-trifluoroethyl)phenyl] diphenyl phosphate?
[3-(1-chloro-2,2,2-trifluoroethyl)phenyl] diphenyl phosphate has a molecular weight of 442.76 g/mol, XLogP of 7.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-chloro-2,2,2-trifluoroethyl)phenyl] diphenyl phosphate is sourced from PubChem (CID 3266050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).