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

C8H7F10O4P — CID 87462654

IUPAC4-[bis(1,1,2,2,2-pentafluoroethoxy)phosphoryl]butan-2-one
SMILESCC(=O)CCP(=O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)F
InChIInChI=1S/C8H7F10O4P/c1-4(19)2-3-23(20,21-7(15,16)5(9,10)11)22-8(17,18)6(12,13)14/h2-3H2,1H3
InChIKeyIQYPURJCNGNGOE-UHFFFAOYSA-N
MW388.09 g/mol
LogP4.50
Rot. Bonds7

About 4-[bis(1,1,2,2,2-pentafluoroethoxy)phosphoryl]butan-2-one

4-[bis(1,1,2,2,2-pentafluoroethoxy)phosphoryl]butan-2-one (PubChem CID 87462654) has the molecular formula C8H7F10O4P and a molecular weight of 388.09 g/mol. Its IUPAC name is 4-[bis(1,1,2,2,2-pentafluoroethoxy)phosphoryl]butan-2-one.

Molecular Properties

Compound Name4-[bis(1,1,2,2,2-pentafluoroethoxy)phosphoryl]butan-2-one
PubChem CID87462654
Molecular FormulaC8H7F10O4P
Molecular Weight388.09 g/mol
Exact Mass387.99
IUPAC Name4-[bis(1,1,2,2,2-pentafluoroethoxy)phosphoryl]butan-2-one
SMILESCC(=O)CCP(=O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)F
InChIInChI=1S/C8H7F10O4P/c1-4(19)2-3-23(20,21-7(15,16)5(9,10)11)22-8(17,18)6(12,13)14/h2-3H2,1H3
InChIKeyIQYPURJCNGNGOE-UHFFFAOYSA-N
XLogP4.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.09
LogP ≤ 54.50
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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Related Compounds

Dimethyl(3,3,3-trifluoro-2-oxopropyl)phosphonate
CID 57624845
1-Dimethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropentan-2-one
CID 11809352
Diethyl (3,3,4,4,5,5,5-Heptafluoro-2-oxopentyl)phosphonate
CID 134875289
1-Methyl-2-oxopropylphosphonic acid bis(2,2,2-trifluoroethyl) ester
CID 11001592
2-Oxopropylphosphonic acid bis(2,2,2-trifluoroethyl) ester
CID 11023032
1-[Bis(2,2,2-trifluoroethoxy)phosphoryl]butan-2-one
CID 23404663
1-[Bis(1,1,2,2,2-pentafluoroethoxy)phosphoryl]propan-1-one
CID 87462173
1-[Bis(trifluoromethoxy)phosphoryl]propan-2-one
CID 87462646
1-[Bis(1,1,2,2,2-pentafluoroethoxy)phosphoryl]propan-2-one
CID 87462648
1-[Bis(trifluoromethoxy)phosphoryl]propan-1-one
CID 87462664
4-[Bis(2,2,2-trifluoroethoxy)phosphoryl]butan-2-one
CID 87462843
4-[Bis(trifluoromethoxy)phosphoryl]butan-2-one
CID 87463595

Frequently Asked Questions

What is the IUPAC name of 4-[bis(1,1,2,2,2-pentafluoroethoxy)phosphoryl]butan-2-one?
The IUPAC name of 4-[bis(1,1,2,2,2-pentafluoroethoxy)phosphoryl]butan-2-one (CID 87462654) is 4-[bis(1,1,2,2,2-pentafluoroethoxy)phosphoryl]butan-2-one.
What is the SMILES notation for 4-[bis(1,1,2,2,2-pentafluoroethoxy)phosphoryl]butan-2-one?
The canonical SMILES for 4-[bis(1,1,2,2,2-pentafluoroethoxy)phosphoryl]butan-2-one is CC(=O)CCP(=O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)F.
What is the InChIKey of 4-[bis(1,1,2,2,2-pentafluoroethoxy)phosphoryl]butan-2-one?
The InChIKey is IQYPURJCNGNGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F10O4P/c1-4(19)2-3-23(20,21-7(15,16)5(9,10)11)22-8(17,18)6(12,13)14/h2-3H2,1H3.
What are the key properties of 4-[bis(1,1,2,2,2-pentafluoroethoxy)phosphoryl]butan-2-one?
4-[bis(1,1,2,2,2-pentafluoroethoxy)phosphoryl]butan-2-one has a molecular weight of 388.09 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(1,1,2,2,2-pentafluoroethoxy)phosphoryl]butan-2-one is sourced from PubChem (CID 87462654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).