1-[bis(1,1,2,2,2-pentafluoroethoxy)phosphoryl]propan-1-one

C7H5F10O4P — CID 87462173

IUPAC1-[bis(1,1,2,2,2-pentafluoroethoxy)phosphoryl]propan-1-one
SMILESCCC(=O)P(=O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)F
InChIInChI=1S/C7H5F10O4P/c1-2-3(18)22(19,20-6(14,15)4(8,9)10)21-7(16,17)5(11,12)13/h2H2,1H3
InChIKeyAQRWOAYBBQIAPD-UHFFFAOYSA-N
MW374.07 g/mol
LogP4.46
Rot. Bonds6

About 1-[bis(1,1,2,2,2-pentafluoroethoxy)phosphoryl]propan-1-one

1-[bis(1,1,2,2,2-pentafluoroethoxy)phosphoryl]propan-1-one (PubChem CID 87462173) has the molecular formula C7H5F10O4P and a molecular weight of 374.07 g/mol. Its IUPAC name is 1-[bis(1,1,2,2,2-pentafluoroethoxy)phosphoryl]propan-1-one.

Molecular Properties

Compound Name1-[bis(1,1,2,2,2-pentafluoroethoxy)phosphoryl]propan-1-one
PubChem CID87462173
Molecular FormulaC7H5F10O4P
Molecular Weight374.07 g/mol
Exact Mass373.98
IUPAC Name1-[bis(1,1,2,2,2-pentafluoroethoxy)phosphoryl]propan-1-one
SMILESCCC(=O)P(=O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)F
InChIInChI=1S/C7H5F10O4P/c1-2-3(18)22(19,20-6(14,15)4(8,9)10)21-7(16,17)5(11,12)13/h2H2,1H3
InChIKeyAQRWOAYBBQIAPD-UHFFFAOYSA-N
XLogP4.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.07
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(1,1,2,2,2-pentafluoroethoxy)phosphoryl]propan-1-one?
The IUPAC name of 1-[bis(1,1,2,2,2-pentafluoroethoxy)phosphoryl]propan-1-one (CID 87462173) is 1-[bis(1,1,2,2,2-pentafluoroethoxy)phosphoryl]propan-1-one.
What is the SMILES notation for 1-[bis(1,1,2,2,2-pentafluoroethoxy)phosphoryl]propan-1-one?
The canonical SMILES for 1-[bis(1,1,2,2,2-pentafluoroethoxy)phosphoryl]propan-1-one is CCC(=O)P(=O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)F.
What is the InChIKey of 1-[bis(1,1,2,2,2-pentafluoroethoxy)phosphoryl]propan-1-one?
The InChIKey is AQRWOAYBBQIAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F10O4P/c1-2-3(18)22(19,20-6(14,15)4(8,9)10)21-7(16,17)5(11,12)13/h2H2,1H3.
What are the key properties of 1-[bis(1,1,2,2,2-pentafluoroethoxy)phosphoryl]propan-1-one?
1-[bis(1,1,2,2,2-pentafluoroethoxy)phosphoryl]propan-1-one has a molecular weight of 374.07 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(1,1,2,2,2-pentafluoroethoxy)phosphoryl]propan-1-one is sourced from PubChem (CID 87462173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).