ethyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate

C8H11F6O5P — CID 11759356

IUPACethyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate
SMILESCCOC(=O)CP(=O)(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C8H11F6O5P/c1-2-17-6(15)3-20(16,18-4-7(9,10)11)19-5-8(12,13)14/h2-5H2,1H3
InChIKeyHBYHPBCAZBLFTD-UHFFFAOYSA-N
MW332.13 g/mol
LogP2.90
Rot. Bonds7

About ethyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate

ethyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate (PubChem CID 11759356) has the molecular formula C8H11F6O5P and a molecular weight of 332.13 g/mol. Its IUPAC name is ethyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate.

Molecular Properties

Compound Nameethyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate
PubChem CID11759356
Molecular FormulaC8H11F6O5P
Molecular Weight332.13 g/mol
Exact Mass332.02
IUPAC Nameethyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate
SMILESCCOC(=O)CP(=O)(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C8H11F6O5P/c1-2-17-6(15)3-20(16,18-4-7(9,10)11)19-5-8(12,13)14/h2-5H2,1H3
InChIKeyHBYHPBCAZBLFTD-UHFFFAOYSA-N
XLogP2.90
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.13
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-diethoxyphosphorylacetate
CID 10911236
ethyl 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]acetate
CID 178038484
[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]-(2,2,2-trifluoroethoxy)phosphinic acid
CID 87580353
ethyl 2-[butoxy(ethoxy)phosphoryl]acetate
CID 87358827
ethyl 2-[ethoxy(ethylperoxy)phosphoryl]acetate
CID 87652447
ethyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]butanoate
CID 10926473
ethoxy-(2-ethoxy-2-oxoethyl)phosphinic acid
CID 3613986
1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-3-(3-methylphenyl)propan-2-one
CID 132517919
1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-4-methyloctan-2-one
CID 132568350
bis(2,2,2-trifluoroethyl) hydrogen phosphate;methanamine
CID 171929952
ethyl 2-diethylphosphorylacetate
CID 564639
aminomethyl(2,2,2-trifluoroethoxy)phosphinic acid
CID 15184680

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate?
The IUPAC name of ethyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate (CID 11759356) is ethyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate.
What is the SMILES notation for ethyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate?
The canonical SMILES for ethyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate is CCOC(=O)CP(=O)(OCC(F)(F)F)OCC(F)(F)F.
What is the InChIKey of ethyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate?
The InChIKey is HBYHPBCAZBLFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F6O5P/c1-2-17-6(15)3-20(16,18-4-7(9,10)11)19-5-8(12,13)14/h2-5H2,1H3.
What are the key properties of ethyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate?
ethyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate has a molecular weight of 332.13 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate is sourced from PubChem (CID 11759356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).