1-fluoro-4-[methyl-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phosphoryl]oxybenzene

C15H13F4O3P — CID 11864620

IUPAC1-fluoro-4-[methyl-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phosphoryl]oxybenzene
SMILESC[P@](=O)(Oc1ccc(F)cc1)O[C@@H](c1ccccc1)C(F)(F)F
InChIInChI=1S/C15H13F4O3P/c1-23(20,21-13-9-7-12(16)8-10-13)22-14(15(17,18)19)11-5-3-2-4-6-11/h2-10,14H,1H3/t14-,23-/m0/s1
InChIKeyBUDMDBBWFGFZOC-PSLXWICFSA-N
MW348.23 g/mol
LogP5.35
Rot. Bonds5

About 1-fluoro-4-[methyl-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phosphoryl]oxybenzene

1-fluoro-4-[methyl-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phosphoryl]oxybenzene (PubChem CID 11864620) has the molecular formula C15H13F4O3P and a molecular weight of 348.23 g/mol. Its IUPAC name is 1-fluoro-4-[methyl-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phosphoryl]oxybenzene.

Molecular Properties

Compound Name1-fluoro-4-[methyl-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phosphoryl]oxybenzene
PubChem CID11864620
Molecular FormulaC15H13F4O3P
Molecular Weight348.23 g/mol
Exact Mass348.05
IUPAC Name1-fluoro-4-[methyl-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phosphoryl]oxybenzene
SMILESC[P@](=O)(Oc1ccc(F)cc1)O[C@@H](c1ccccc1)C(F)(F)F
InChIInChI=1S/C15H13F4O3P/c1-23(20,21-13-9-7-12(16)8-10-13)22-14(15(17,18)19)11-5-3-2-4-6-11/h2-10,14H,1H3/t14-,23-/m0/s1
InChIKeyBUDMDBBWFGFZOC-PSLXWICFSA-N
XLogP5.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.23
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-diphenylphosphoryloxy-2,2,2-trifluoroethyl]-4-fluorobenzene
CID 2054839
[2,2,2-trifluoro-1-[2,2,2-trifluoroethyl-(2,2,2-trifluoro-1-phenylethoxy)phosphoryl]oxyethyl]benzene
CID 91500438
butyl-(2,2,2-trifluoro-1-phenylethoxy)phosphinate
CID 154047216
(2,2,2-trifluoro-1-methoxyethyl)benzene
CID 15275027
1-diphenylphosphoryloxy-4-fluorobenzene
CID 23234465
[(1R)-1-(3-chlorophenyl)-2,2,2-trifluoroethoxy]-methylphosphinic acid
CID 2249197
bis[(1R)-2,2,3,3,4,4,5,5,5-nonafluoro-1-phenylpentyl] phenyl phosphate
CID 99683434
diphenyl [2,2,3,3-tetrafluoro-1-phenyl-3-(trifluoromethoxy)propyl] phosphate
CID 3462389
[(1R)-2,2,2-trifluoro-1-phenylethyl] hypoiodite
CID 90048095
[methoxy(methyl)phosphoryl]oxybenzene
CID 564592
phenyl-(2,2,3,3-tetrafluoro-1-phenylbutoxy)phosphinic acid
CID 58071529
(2,2,2-trifluoro-1-phenylethyl) hydrogen carbonate
CID 90981293

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[methyl-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phosphoryl]oxybenzene?
The IUPAC name of 1-fluoro-4-[methyl-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phosphoryl]oxybenzene (CID 11864620) is 1-fluoro-4-[methyl-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phosphoryl]oxybenzene.
What is the SMILES notation for 1-fluoro-4-[methyl-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phosphoryl]oxybenzene?
The canonical SMILES for 1-fluoro-4-[methyl-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phosphoryl]oxybenzene is C[P@](=O)(Oc1ccc(F)cc1)O[C@@H](c1ccccc1)C(F)(F)F.
What is the InChIKey of 1-fluoro-4-[methyl-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phosphoryl]oxybenzene?
The InChIKey is BUDMDBBWFGFZOC-PSLXWICFSA-N. The full InChI is InChI=1S/C15H13F4O3P/c1-23(20,21-13-9-7-12(16)8-10-13)22-14(15(17,18)19)11-5-3-2-4-6-11/h2-10,14H,1H3/t14-,23-/m0/s1.
What are the key properties of 1-fluoro-4-[methyl-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phosphoryl]oxybenzene?
1-fluoro-4-[methyl-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phosphoryl]oxybenzene has a molecular weight of 348.23 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[methyl-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phosphoryl]oxybenzene is sourced from PubChem (CID 11864620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).