3-diethoxyphosphoryl-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one

C9H13F6O4P — CID 13267238

IUPAC3-diethoxyphosphoryl-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one
SMILESCCOP(=O)(OCC)C(C(C)=O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H13F6O4P/c1-4-18-20(17,19-5-2)7(6(3)16,8(10,11)12)9(13,14)15/h4-5H2,1-3H3
InChIKeyYIWUPHYKDJRTGF-UHFFFAOYSA-N
MW330.16 g/mol
LogP3.70
Rot. Bonds6

About 3-diethoxyphosphoryl-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one

3-diethoxyphosphoryl-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one (PubChem CID 13267238) has the molecular formula C9H13F6O4P and a molecular weight of 330.16 g/mol. Its IUPAC name is 3-diethoxyphosphoryl-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one.

Molecular Properties

Compound Name3-diethoxyphosphoryl-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one
PubChem CID13267238
Molecular FormulaC9H13F6O4P
Molecular Weight330.16 g/mol
Exact Mass330.05
IUPAC Name3-diethoxyphosphoryl-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one
SMILESCCOP(=O)(OCC)C(C(C)=O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H13F6O4P/c1-4-18-20(17,19-5-2)7(6(3)16,8(10,11)12)9(13,14)15/h4-5H2,1-3H3
InChIKeyYIWUPHYKDJRTGF-UHFFFAOYSA-N
XLogP3.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.16
LogP ≤ 53.70
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

1-Dibutoxyphosphoryl-1,1-difluoro-3-methylbutan-2-one
CID 12954314
1-Dibutoxyphosphoryl-1,1,3,3,3-pentafluoropropan-2-one
CID 12954317
Diethyl (3,3,4,4,5,5,5-Heptafluoro-2-oxopentyl)phosphonate
CID 134875289
(1,1-Difluoro-2-oxopropyl)phosphonic acid diethyl ester
CID 10922308
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(2,2,2-trifluoroethoxy)phosphoryl]propan-1-one
CID 87461437
4-[Bis(2,2,2-trifluoroethoxy)phosphoryl]butan-2-one
CID 87462843
1-[Bis(2,2,2-trifluoroethoxy)phosphoryl]butan-1-one
CID 87699285
1-[Bis(2,2,2-trifluoroethoxy)phosphoryl]-2,2-dimethylpropan-1-one
CID 87699299
1-[Bis(2,2,2-trifluoroethoxy)phosphoryl]-2-methylpropan-1-one
CID 87699914

Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphoryl-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one?
The IUPAC name of 3-diethoxyphosphoryl-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one (CID 13267238) is 3-diethoxyphosphoryl-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one.
What is the SMILES notation for 3-diethoxyphosphoryl-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one?
The canonical SMILES for 3-diethoxyphosphoryl-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one is CCOP(=O)(OCC)C(C(C)=O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-diethoxyphosphoryl-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one?
The InChIKey is YIWUPHYKDJRTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F6O4P/c1-4-18-20(17,19-5-2)7(6(3)16,8(10,11)12)9(13,14)15/h4-5H2,1-3H3.
What are the key properties of 3-diethoxyphosphoryl-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one?
3-diethoxyphosphoryl-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one has a molecular weight of 330.16 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphoryl-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one is sourced from PubChem (CID 13267238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).