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

C8H11F6O4P — CID 87699285

IUPAC1-[bis(2,2,2-trifluoroethoxy)phosphoryl]butan-1-one
SMILESCCCC(=O)P(=O)(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C8H11F6O4P/c1-2-3-6(15)19(16,17-4-7(9,10)11)18-5-8(12,13)14/h2-5H2,1H3
InChIKeyYUUXZCIACWXCBP-UHFFFAOYSA-N
MW316.13 g/mol
LogP3.66
Rot. Bonds7

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

1-[bis(2,2,2-trifluoroethoxy)phosphoryl]butan-1-one (PubChem CID 87699285) 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-1-one.

Molecular Properties

Compound Name1-[bis(2,2,2-trifluoroethoxy)phosphoryl]butan-1-one
PubChem CID87699285
Molecular FormulaC8H11F6O4P
Molecular Weight316.13 g/mol
Exact Mass316.03
IUPAC Name1-[bis(2,2,2-trifluoroethoxy)phosphoryl]butan-1-one
SMILESCCCC(=O)P(=O)(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C8H11F6O4P/c1-2-3-6(15)19(16,17-4-7(9,10)11)18-5-8(12,13)14/h2-5H2,1H3
InChIKeyYUUXZCIACWXCBP-UHFFFAOYSA-N
XLogP3.66
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 ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diethyl (3,3,4,4,5,5,5-Heptafluoro-2-oxopentyl)phosphonate
CID 134875289
5-Diethoxyphosphoryl-5,5-difluoropentan-2-one
CID 10355136
Dimethoxyphosphorylmethyl bis(2,2,3,3-tetrafluoropropyl) phosphite
CID 13115960
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
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]-2,2-dimethylpropan-1-one
CID 87699299
1-[Bis(2,2,2-trifluoroethoxy)phosphoryl]-2-methylpropan-1-one
CID 87699914
4-Dipropoxyphosphoryl-4,4-difluorobutan-2-one
CID 121429465

Frequently Asked Questions

What is the IUPAC name of 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]butan-1-one?
The IUPAC name of 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]butan-1-one (CID 87699285) is 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]butan-1-one.
What is the SMILES notation for 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]butan-1-one?
The canonical SMILES for 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]butan-1-one is CCCC(=O)P(=O)(OCC(F)(F)F)OCC(F)(F)F.
What is the InChIKey of 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]butan-1-one?
The InChIKey is YUUXZCIACWXCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F6O4P/c1-2-3-6(15)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-1-one?
1-[bis(2,2,2-trifluoroethoxy)phosphoryl]butan-1-one has a molecular weight of 316.13 g/mol, XLogP of 3.66, 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-1-one is sourced from PubChem (CID 87699285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).