1-[(1S)-1-diphenylphosphoryloxy-2,2,2-trifluoroethyl]-4-fluorobenzene

C20H15F4O2P — CID 2054839

IUPAC1-[(1S)-1-diphenylphosphoryloxy-2,2,2-trifluoroethyl]-4-fluorobenzene
SMILESO=P(O[C@@H](c1ccc(F)cc1)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H15F4O2P/c21-16-13-11-15(12-14-16)19(20(22,23)24)26-27(25,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,19H/t19-/m0/s1
InChIKeyCROLSFSRTGJEEP-IBGZPJMESA-N
MW394.30 g/mol
LogP5.37
Rot. Bonds5

About 1-[(1S)-1-diphenylphosphoryloxy-2,2,2-trifluoroethyl]-4-fluorobenzene

1-[(1S)-1-diphenylphosphoryloxy-2,2,2-trifluoroethyl]-4-fluorobenzene (PubChem CID 2054839) has the molecular formula C20H15F4O2P and a molecular weight of 394.30 g/mol. Its IUPAC name is 1-[(1S)-1-diphenylphosphoryloxy-2,2,2-trifluoroethyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[(1S)-1-diphenylphosphoryloxy-2,2,2-trifluoroethyl]-4-fluorobenzene
PubChem CID2054839
Molecular FormulaC20H15F4O2P
Molecular Weight394.30 g/mol
Exact Mass394.07
IUPAC Name1-[(1S)-1-diphenylphosphoryloxy-2,2,2-trifluoroethyl]-4-fluorobenzene
SMILESO=P(O[C@@H](c1ccc(F)cc1)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H15F4O2P/c21-16-13-11-15(12-14-16)19(20(22,23)24)26-27(25,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,19H/t19-/m0/s1
InChIKeyCROLSFSRTGJEEP-IBGZPJMESA-N
XLogP5.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.30
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-diphenylphosphoryloxy-2-iodoethyl)-4-fluorobenzene
CID 175003644
1-fluoro-4-[methyl-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phosphoryl]oxybenzene
CID 11864620
(2,2-dichloro-1-diphenylphosphoryloxy-3,3,3-trifluoropropyl)benzene
CID 4227058
[2,2,2-trifluoro-1-[2,2,2-trifluoroethyl-(2,2,2-trifluoro-1-phenylethoxy)phosphoryl]oxyethyl]benzene
CID 91500438
1-diphenylphosphoryloxy-4-fluorobenzene
CID 23234465
butyl-(2,2,2-trifluoro-1-phenylethoxy)phosphinate
CID 154047216
[3,3-dimethylbutan-2-yloxy(phenyl)phosphoryl]benzene
CID 12869475
[(4-diphenylphosphoryloxy-3,3-dimethylpentan-2-yl)oxy-phenylphosphoryl]benzene
CID 90416172
phenyl-(2,2,3,3-tetrafluoro-1-phenylbutoxy)phosphinic acid
CID 58071529
1-[(1R)-1-[amino(methyl)phosphoryl]oxy-2,2,2-trifluoroethyl]-4-chlorobenzene
CID 11864606
1-[(1R)-1-diphenylphosphoryloxyethyl]-4-methoxybenzene
CID 102079246
(2,2,2-trifluoro-1-methoxyethyl)benzene
CID 15275027

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-diphenylphosphoryloxy-2,2,2-trifluoroethyl]-4-fluorobenzene?
The IUPAC name of 1-[(1S)-1-diphenylphosphoryloxy-2,2,2-trifluoroethyl]-4-fluorobenzene (CID 2054839) is 1-[(1S)-1-diphenylphosphoryloxy-2,2,2-trifluoroethyl]-4-fluorobenzene.
What is the SMILES notation for 1-[(1S)-1-diphenylphosphoryloxy-2,2,2-trifluoroethyl]-4-fluorobenzene?
The canonical SMILES for 1-[(1S)-1-diphenylphosphoryloxy-2,2,2-trifluoroethyl]-4-fluorobenzene is O=P(O[C@@H](c1ccc(F)cc1)C(F)(F)F)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[(1S)-1-diphenylphosphoryloxy-2,2,2-trifluoroethyl]-4-fluorobenzene?
The InChIKey is CROLSFSRTGJEEP-IBGZPJMESA-N. The full InChI is InChI=1S/C20H15F4O2P/c21-16-13-11-15(12-14-16)19(20(22,23)24)26-27(25,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,19H/t19-/m0/s1.
What are the key properties of 1-[(1S)-1-diphenylphosphoryloxy-2,2,2-trifluoroethyl]-4-fluorobenzene?
1-[(1S)-1-diphenylphosphoryloxy-2,2,2-trifluoroethyl]-4-fluorobenzene has a molecular weight of 394.30 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-diphenylphosphoryloxy-2,2,2-trifluoroethyl]-4-fluorobenzene is sourced from PubChem (CID 2054839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).