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

C8H11F6O4P — CID 11001592

IUPAC3-[bis(2,2,2-trifluoroethoxy)phosphoryl]butan-2-one
SMILESCC(=O)C(C)P(=O)(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C8H11F6O4P/c1-5(15)6(2)19(16,17-3-7(9,10)11)18-4-8(12,13)14/h6H,3-4H2,1-2H3
InChIKeyOFKURQSLWUGVPJ-UHFFFAOYSA-N
MW316.13 g/mol
LogP3.31
Rot. Bonds6

About 3-[bis(2,2,2-trifluoroethoxy)phosphoryl]butan-2-one

3-[bis(2,2,2-trifluoroethoxy)phosphoryl]butan-2-one (PubChem CID 11001592) has the molecular formula C8H11F6O4P and a molecular weight of 316.13 g/mol. Its IUPAC name is 3-[bis(2,2,2-trifluoroethoxy)phosphoryl]butan-2-one.

Molecular Properties

Compound Name3-[bis(2,2,2-trifluoroethoxy)phosphoryl]butan-2-one
PubChem CID11001592
Molecular FormulaC8H11F6O4P
Molecular Weight316.13 g/mol
Exact Mass316.03
IUPAC Name3-[bis(2,2,2-trifluoroethoxy)phosphoryl]butan-2-one
SMILESCC(=O)C(C)P(=O)(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C8H11F6O4P/c1-5(15)6(2)19(16,17-3-7(9,10)11)18-4-8(12,13)14/h6H,3-4H2,1-2H3
InChIKeyOFKURQSLWUGVPJ-UHFFFAOYSA-N
XLogP3.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.13
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(2,2,2-trifluoroethoxy)phosphoryl]butan-2-one?
The IUPAC name of 3-[bis(2,2,2-trifluoroethoxy)phosphoryl]butan-2-one (CID 11001592) is 3-[bis(2,2,2-trifluoroethoxy)phosphoryl]butan-2-one.
What is the SMILES notation for 3-[bis(2,2,2-trifluoroethoxy)phosphoryl]butan-2-one?
The canonical SMILES for 3-[bis(2,2,2-trifluoroethoxy)phosphoryl]butan-2-one is CC(=O)C(C)P(=O)(OCC(F)(F)F)OCC(F)(F)F.
What is the InChIKey of 3-[bis(2,2,2-trifluoroethoxy)phosphoryl]butan-2-one?
The InChIKey is OFKURQSLWUGVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F6O4P/c1-5(15)6(2)19(16,17-3-7(9,10)11)18-4-8(12,13)14/h6H,3-4H2,1-2H3.
What are the key properties of 3-[bis(2,2,2-trifluoroethoxy)phosphoryl]butan-2-one?
3-[bis(2,2,2-trifluoroethoxy)phosphoryl]butan-2-one has a molecular weight of 316.13 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2,2,2-trifluoroethoxy)phosphoryl]butan-2-one is sourced from PubChem (CID 11001592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).