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

C8H11F6O4P — CID 23404663

IUPAC1-[bis(2,2,2-trifluoroethoxy)phosphoryl]butan-2-one
SMILESCCC(=O)CP(=O)(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C8H11F6O4P/c1-2-6(15)3-19(16,17-4-7(9,10)11)18-5-8(12,13)14/h2-5H2,1H3
InChIKeyBJPJJXVNUZJSSX-UHFFFAOYSA-N
MW316.13 g/mol
LogP3.32
Rot. Bonds7

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

1-[bis(2,2,2-trifluoroethoxy)phosphoryl]butan-2-one (PubChem CID 23404663) has the molecular formula C8H11F6O4P and a molecular weight of 316.13 g/mol. Its IUPAC name is 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]butan-2-one.

Molecular Properties

Compound Name1-[bis(2,2,2-trifluoroethoxy)phosphoryl]butan-2-one
PubChem CID23404663
Molecular FormulaC8H11F6O4P
Molecular Weight316.13 g/mol
Exact Mass316.03
IUPAC Name1-[bis(2,2,2-trifluoroethoxy)phosphoryl]butan-2-one
SMILESCCC(=O)CP(=O)(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C8H11F6O4P/c1-2-6(15)3-19(16,17-4-7(9,10)11)18-5-8(12,13)14/h2-5H2,1H3
InChIKeyBJPJJXVNUZJSSX-UHFFFAOYSA-N
XLogP3.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.13
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl (3,3,3-trifluoro-2-oxopropyl)phosphonate
CID 10988630
1-Dibutoxyphosphoryl-1,1-difluoropropan-2-one
CID 12954312
Dimethyl (3,3,3-trifluoro-2-oxopropyl)phosphonate
CID 57624845
1-Dimethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropentan-2-one
CID 11809352
3-Diethoxyphosphoryl-3-fluorobutan-2-one
CID 12187449
1-Dibutoxyphosphoryl-1,1,3,3,3-pentafluoropropan-2-one
CID 12954317
1-Diethoxyphosphoryl-1-fluorobutan-2-one
CID 14169140
Diethyl (3,3,4,4,5,5,5-Heptafluoro-2-oxopentyl)phosphonate
CID 134875289
1-Di(propan-2-yloxy)phosphoryl-3,3,4,4,5,5,5-heptafluoropentan-2-one
CID 134875405
3-Di(propan-2-yloxy)phosphoryl-1,1,1-trifluoropropan-2-one
CID 134894233
5-Diethoxyphosphoryl-5,5-difluoropentan-2-one
CID 10355136
3-Diethoxyphosphoryl-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one
CID 13267238

Frequently Asked Questions

What is the IUPAC name of 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]butan-2-one?
The IUPAC name of 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]butan-2-one (CID 23404663) is 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]butan-2-one.
What is the SMILES notation for 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]butan-2-one?
The canonical SMILES for 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]butan-2-one is CCC(=O)CP(=O)(OCC(F)(F)F)OCC(F)(F)F.
What is the InChIKey of 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]butan-2-one?
The InChIKey is BJPJJXVNUZJSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F6O4P/c1-2-6(15)3-19(16,17-4-7(9,10)11)18-5-8(12,13)14/h2-5H2,1H3.
What are the key properties of 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]butan-2-one?
1-[bis(2,2,2-trifluoroethoxy)phosphoryl]butan-2-one has a molecular weight of 316.13 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]butan-2-one is sourced from PubChem (CID 23404663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).