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

C9H13F6O4P — CID 87699299

IUPAC1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)P(=O)(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C9H13F6O4P/c1-7(2,3)6(16)20(17,18-4-8(10,11)12)19-5-9(13,14)15/h4-5H2,1-3H3
InChIKeyMRUIWCGWZXQRFV-UHFFFAOYSA-N
MW330.16 g/mol
LogP3.91
Rot. Bonds5

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

1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-2,2-dimethylpropan-1-one (PubChem CID 87699299) has the molecular formula C9H13F6O4P and a molecular weight of 330.16 g/mol. Its IUPAC name is 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-2,2-dimethylpropan-1-one
PubChem CID87699299
Molecular FormulaC9H13F6O4P
Molecular Weight330.16 g/mol
Exact Mass330.05
IUPAC Name1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)P(=O)(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C9H13F6O4P/c1-7(2,3)6(16)20(17,18-4-8(10,11)12)19-5-9(13,14)15/h4-5H2,1-3H3
InChIKeyMRUIWCGWZXQRFV-UHFFFAOYSA-N
XLogP3.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.16
LogP ≤ 53.91
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

3-Diethoxyphosphoryl-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one
CID 13267238
1-Methyl-2-oxopropylphosphonic acid bis(2,2,2-trifluoroethyl) ester
CID 11001592
1-Dipropoxyphosphoryl-2,2,2-trifluoroethanone
CID 13179230
1-[Bis(2,2,2-trifluoroethoxy)phosphoryl]butan-2-one
CID 23404663
2-[Bis(2,2,2-trifluoroethoxy)phosphoryl]-2-methylpropane
CID 58320064
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-methylpropan-1-one
CID 87699914
Tris[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl] phosphate
CID 139789250
1-Diethoxyphosphoryl-1,1-difluorobutan-2-one
CID 10955789
Diethyl (3,3,4,4,4-Pentafluoro-2-oxobutyl)phosphonate
CID 11850119

Frequently Asked Questions

What is the IUPAC name of 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-2,2-dimethylpropan-1-one (CID 87699299) is 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)P(=O)(OCC(F)(F)F)OCC(F)(F)F.
What is the InChIKey of 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-2,2-dimethylpropan-1-one?
The InChIKey is MRUIWCGWZXQRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F6O4P/c1-7(2,3)6(16)20(17,18-4-8(10,11)12)19-5-9(13,14)15/h4-5H2,1-3H3.
What are the key properties of 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-2,2-dimethylpropan-1-one?
1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-2,2-dimethylpropan-1-one has a molecular weight of 330.16 g/mol, XLogP of 3.91, 5 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]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 87699299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).