1-[bis(trifluoromethoxy)phosphoryl]propan-1-one

C5H5F6O4P — CID 87462664

IUPAC1-[bis(trifluoromethoxy)phosphoryl]propan-1-one
SMILESCCC(=O)P(=O)(OC(F)(F)F)OC(F)(F)F
InChIInChI=1S/C5H5F6O4P/c1-2-3(12)16(13,14-4(6,7)8)15-5(9,10)11/h2H2,1H3
InChIKeyWBKJGLFRXYYGBK-UHFFFAOYSA-N
MW274.05 g/mol
LogP3.19
Rot. Bonds4

About 1-[bis(trifluoromethoxy)phosphoryl]propan-1-one

1-[bis(trifluoromethoxy)phosphoryl]propan-1-one (PubChem CID 87462664) has the molecular formula C5H5F6O4P and a molecular weight of 274.05 g/mol. Its IUPAC name is 1-[bis(trifluoromethoxy)phosphoryl]propan-1-one.

Molecular Properties

Compound Name1-[bis(trifluoromethoxy)phosphoryl]propan-1-one
PubChem CID87462664
Molecular FormulaC5H5F6O4P
Molecular Weight274.05 g/mol
Exact Mass273.98
IUPAC Name1-[bis(trifluoromethoxy)phosphoryl]propan-1-one
SMILESCCC(=O)P(=O)(OC(F)(F)F)OC(F)(F)F
InChIInChI=1S/C5H5F6O4P/c1-2-3(12)16(13,14-4(6,7)8)15-5(9,10)11/h2H2,1H3
InChIKeyWBKJGLFRXYYGBK-UHFFFAOYSA-N
XLogP3.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.05
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(trifluoromethoxy)phosphoryl]propan-1-one?
The IUPAC name of 1-[bis(trifluoromethoxy)phosphoryl]propan-1-one (CID 87462664) is 1-[bis(trifluoromethoxy)phosphoryl]propan-1-one.
What is the SMILES notation for 1-[bis(trifluoromethoxy)phosphoryl]propan-1-one?
The canonical SMILES for 1-[bis(trifluoromethoxy)phosphoryl]propan-1-one is CCC(=O)P(=O)(OC(F)(F)F)OC(F)(F)F.
What is the InChIKey of 1-[bis(trifluoromethoxy)phosphoryl]propan-1-one?
The InChIKey is WBKJGLFRXYYGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F6O4P/c1-2-3(12)16(13,14-4(6,7)8)15-5(9,10)11/h2H2,1H3.
What are the key properties of 1-[bis(trifluoromethoxy)phosphoryl]propan-1-one?
1-[bis(trifluoromethoxy)phosphoryl]propan-1-one has a molecular weight of 274.05 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(trifluoromethoxy)phosphoryl]propan-1-one is sourced from PubChem (CID 87462664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).