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

C7H9F6O4P — CID 87461437

IUPAC1-[bis(2,2,2-trifluoroethoxy)phosphoryl]propan-1-one
SMILESCCC(=O)P(=O)(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C7H9F6O4P/c1-2-5(14)18(15,16-3-6(8,9)10)17-4-7(11,12)13/h2-4H2,1H3
InChIKeyLKMJOWQPGAAKGH-UHFFFAOYSA-N
MW302.11 g/mol
LogP3.27
Rot. Bonds6

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

1-[bis(2,2,2-trifluoroethoxy)phosphoryl]propan-1-one (PubChem CID 87461437) has the molecular formula C7H9F6O4P and a molecular weight of 302.11 g/mol. Its IUPAC name is 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]propan-1-one.

Molecular Properties

Compound Name1-[bis(2,2,2-trifluoroethoxy)phosphoryl]propan-1-one
PubChem CID87461437
Molecular FormulaC7H9F6O4P
Molecular Weight302.11 g/mol
Exact Mass302.01
IUPAC Name1-[bis(2,2,2-trifluoroethoxy)phosphoryl]propan-1-one
SMILESCCC(=O)P(=O)(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C7H9F6O4P/c1-2-5(14)18(15,16-3-6(8,9)10)17-4-7(11,12)13/h2-4H2,1H3
InChIKeyLKMJOWQPGAAKGH-UHFFFAOYSA-N
XLogP3.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.11
LogP ≤ 53.27
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
Methyl bis(2,2,3,3-tetrafluoropropyl) phosphate
CID 12516193
1-Diethoxyphosphoryl-2,2,2-trifluoroethanone
CID 13179229
1,1,2,2-Tetrafluoro-3-[methyl(2,2,3,3-tetrafluoropropoxy)phosphoryl]oxypropane
CID 12571361
2-Diethoxyphosphoryl-1,1,1,2,3,3,3-heptafluoropropane
CID 12731016
3-Diethoxyphosphoryl-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one
CID 13267238
Diethyl (1,1,2,3,3,3-hexafluoropropyl)phosphonate
CID 23236390
2-Diethoxyphosphoryl-1,1,1,2,3,3-hexafluoropropane
CID 23236391
(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-Dipropoxyphosphoryl-2,2,2-trifluoroethanone
CID 13179230

Frequently Asked Questions

What is the IUPAC name of 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]propan-1-one?
The IUPAC name of 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]propan-1-one (CID 87461437) is 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]propan-1-one.
What is the SMILES notation for 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]propan-1-one?
The canonical SMILES for 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]propan-1-one is CCC(=O)P(=O)(OCC(F)(F)F)OCC(F)(F)F.
What is the InChIKey of 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]propan-1-one?
The InChIKey is LKMJOWQPGAAKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F6O4P/c1-2-5(14)18(15,16-3-6(8,9)10)17-4-7(11,12)13/h2-4H2,1H3.
What are the key properties of 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]propan-1-one?
1-[bis(2,2,2-trifluoroethoxy)phosphoryl]propan-1-one has a molecular weight of 302.11 g/mol, XLogP of 3.27, 6 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]propan-1-one is sourced from PubChem (CID 87461437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).