1-(1-diphenylphosphoryloxy-2-iodoethyl)-4-fluorobenzene

C20H17FIO2P — CID 175003644

IUPAC1-(1-diphenylphosphoryloxy-2-iodoethyl)-4-fluorobenzene
SMILESO=P(OC(CI)c1ccc(F)cc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H17FIO2P/c21-17-13-11-16(12-14-17)20(15-22)24-25(23,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,20H,15H2
InChIKeyZVEGNRGDGYYZHF-UHFFFAOYSA-N
MW466.23 g/mol
LogP5.25
Rot. Bonds6

About 1-(1-diphenylphosphoryloxy-2-iodoethyl)-4-fluorobenzene

1-(1-diphenylphosphoryloxy-2-iodoethyl)-4-fluorobenzene (PubChem CID 175003644) has the molecular formula C20H17FIO2P and a molecular weight of 466.23 g/mol. Its IUPAC name is 1-(1-diphenylphosphoryloxy-2-iodoethyl)-4-fluorobenzene.

Molecular Properties

Compound Name1-(1-diphenylphosphoryloxy-2-iodoethyl)-4-fluorobenzene
PubChem CID175003644
Molecular FormulaC20H17FIO2P
Molecular Weight466.23 g/mol
Exact Mass466.00
IUPAC Name1-(1-diphenylphosphoryloxy-2-iodoethyl)-4-fluorobenzene
SMILESO=P(OC(CI)c1ccc(F)cc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H17FIO2P/c21-17-13-11-16(12-14-17)20(15-22)24-25(23,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,20H,15H2
InChIKeyZVEGNRGDGYYZHF-UHFFFAOYSA-N
XLogP5.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.23
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-diphenylphosphoryloxy-2,2,2-trifluoroethyl]-4-fluorobenzene
CID 2054839
1-fluoro-4-[2-iodo-1-(1-phenylethoxy)ethyl]benzene
CID 114772880
1-diphenylphosphoryloxy-4-fluorobenzene
CID 23234465
(R)-[ethoxy(phenyl)phosphoryl]-(4-fluorophenyl)methanol
CID 11860165
[3,3-difluoro-1-(4-fluorophenyl)propyl] dihydrogen phosphate
CID 163265576
[5-diphenylphosphoryloxyheptan-3-yloxy(phenyl)phosphoryl]benzene
CID 90416942
(2,2-dichloro-1-diphenylphosphoryloxy-3,3,3-trifluoropropyl)benzene
CID 4227058
1-[(1R)-1-diphenylphosphoryloxyethyl]-4-methoxybenzene
CID 102079246
1-[1-(1-cyclopropylethoxy)-2-iodoethyl]-4-fluorobenzene
CID 165489841
1-fluoro-4-[2-fluoro-1-(4-fluorophenyl)ethyl]benzene
CID 170783572
1-fluoro-4-[2-iodo-1-(2-propoxyethoxy)ethyl]benzene
CID 114774140
[(4-diphenylphosphoryloxy-3,3-dimethylpentan-2-yl)oxy-phenylphosphoryl]benzene
CID 90416172

Frequently Asked Questions

What is the IUPAC name of 1-(1-diphenylphosphoryloxy-2-iodoethyl)-4-fluorobenzene?
The IUPAC name of 1-(1-diphenylphosphoryloxy-2-iodoethyl)-4-fluorobenzene (CID 175003644) is 1-(1-diphenylphosphoryloxy-2-iodoethyl)-4-fluorobenzene.
What is the SMILES notation for 1-(1-diphenylphosphoryloxy-2-iodoethyl)-4-fluorobenzene?
The canonical SMILES for 1-(1-diphenylphosphoryloxy-2-iodoethyl)-4-fluorobenzene is O=P(OC(CI)c1ccc(F)cc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(1-diphenylphosphoryloxy-2-iodoethyl)-4-fluorobenzene?
The InChIKey is ZVEGNRGDGYYZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FIO2P/c21-17-13-11-16(12-14-17)20(15-22)24-25(23,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,20H,15H2.
What are the key properties of 1-(1-diphenylphosphoryloxy-2-iodoethyl)-4-fluorobenzene?
1-(1-diphenylphosphoryloxy-2-iodoethyl)-4-fluorobenzene has a molecular weight of 466.23 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-diphenylphosphoryloxy-2-iodoethyl)-4-fluorobenzene is sourced from PubChem (CID 175003644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).