[3,3,4,4,4-pentafluorobut-1-ynyl(phenoxy)phosphoryl]oxybenzene

C16H10F5O3P — CID 10915776

IUPAC[3,3,4,4,4-pentafluorobut-1-ynyl(phenoxy)phosphoryl]oxybenzene
SMILESO=P(C#CC(F)(F)C(F)(F)F)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C16H10F5O3P/c17-15(18,16(19,20)21)11-12-25(22,23-13-7-3-1-4-8-13)24-14-9-5-2-6-10-14/h1-10H
InChIKeyCKKNBBOMHMAXDX-UHFFFAOYSA-N
MW376.22 g/mol
LogP5.50
Rot. Bonds4

About [3,3,4,4,4-pentafluorobut-1-ynyl(phenoxy)phosphoryl]oxybenzene

[3,3,4,4,4-pentafluorobut-1-ynyl(phenoxy)phosphoryl]oxybenzene (PubChem CID 10915776) has the molecular formula C16H10F5O3P and a molecular weight of 376.22 g/mol. Its IUPAC name is [3,3,4,4,4-pentafluorobut-1-ynyl(phenoxy)phosphoryl]oxybenzene.

Molecular Properties

Compound Name[3,3,4,4,4-pentafluorobut-1-ynyl(phenoxy)phosphoryl]oxybenzene
PubChem CID10915776
Molecular FormulaC16H10F5O3P
Molecular Weight376.22 g/mol
Exact Mass376.03
IUPAC Name[3,3,4,4,4-pentafluorobut-1-ynyl(phenoxy)phosphoryl]oxybenzene
SMILESO=P(C#CC(F)(F)C(F)(F)F)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C16H10F5O3P/c17-15(18,16(19,20)21)11-12-25(22,23-13-7-3-1-4-8-13)24-14-9-5-2-6-10-14/h1-10H
InChIKeyCKKNBBOMHMAXDX-UHFFFAOYSA-N
XLogP5.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.22
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-diphenoxyphosphorylethyl(phenoxy)phosphoryl]oxybenzene
CID 14550387
triphenyl phosphate;hydrate
CID 66881958
bis(4-diphenoxyphosphoryloxyphenyl) phenyl phosphate
CID 58066863
tetrasodium phenyl phosphate
CID 172856118
disodium;phenyl phosphate
CID 2724225
[2-dimethoxyphosphorylethyl(phenoxy)phosphoryl]oxybenzene
CID 132915786
trifluoromethoxybenzene
CID 157402708
diphenyl hydrogen phosphate;dihydrate
CID 21115845
CID 131875092
CID 131875092
argon;[chloro(phenoxy)phosphoryl]oxybenzene
CID 159408422
tris(diphenyl hydrogen phosphate);phosphane
CID 172751224
diphenoxyphosphorylsilane;phosphane
CID 174958468

Frequently Asked Questions

What is the IUPAC name of [3,3,4,4,4-pentafluorobut-1-ynyl(phenoxy)phosphoryl]oxybenzene?
The IUPAC name of [3,3,4,4,4-pentafluorobut-1-ynyl(phenoxy)phosphoryl]oxybenzene (CID 10915776) is [3,3,4,4,4-pentafluorobut-1-ynyl(phenoxy)phosphoryl]oxybenzene.
What is the SMILES notation for [3,3,4,4,4-pentafluorobut-1-ynyl(phenoxy)phosphoryl]oxybenzene?
The canonical SMILES for [3,3,4,4,4-pentafluorobut-1-ynyl(phenoxy)phosphoryl]oxybenzene is O=P(C#CC(F)(F)C(F)(F)F)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of [3,3,4,4,4-pentafluorobut-1-ynyl(phenoxy)phosphoryl]oxybenzene?
The InChIKey is CKKNBBOMHMAXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F5O3P/c17-15(18,16(19,20)21)11-12-25(22,23-13-7-3-1-4-8-13)24-14-9-5-2-6-10-14/h1-10H.
What are the key properties of [3,3,4,4,4-pentafluorobut-1-ynyl(phenoxy)phosphoryl]oxybenzene?
[3,3,4,4,4-pentafluorobut-1-ynyl(phenoxy)phosphoryl]oxybenzene has a molecular weight of 376.22 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,4,4,4-pentafluorobut-1-ynyl(phenoxy)phosphoryl]oxybenzene is sourced from PubChem (CID 10915776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).