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

C10H15F6O5P — CID 10926473

IUPACethyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]butanoate
SMILESCCOC(=O)C(CC)P(=O)(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C10H15F6O5P/c1-3-7(8(17)19-4-2)22(18,20-5-9(11,12)13)21-6-10(14,15)16/h7H,3-6H2,1-2H3
InChIKeyLCMGMWSLXHIDMC-UHFFFAOYSA-N
MW360.19 g/mol
LogP3.68
Rot. Bonds8

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

ethyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]butanoate (PubChem CID 10926473) has the molecular formula C10H15F6O5P and a molecular weight of 360.19 g/mol. Its IUPAC name is ethyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]butanoate.

Molecular Properties

Compound Nameethyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]butanoate
PubChem CID10926473
Molecular FormulaC10H15F6O5P
Molecular Weight360.19 g/mol
Exact Mass360.06
IUPAC Nameethyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]butanoate
SMILESCCOC(=O)C(CC)P(=O)(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C10H15F6O5P/c1-3-7(8(17)19-4-2)22(18,20-5-9(11,12)13)21-6-10(14,15)16/h7H,3-6H2,1-2H3
InChIKeyLCMGMWSLXHIDMC-UHFFFAOYSA-N
XLogP3.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.19
LogP ≤ 53.68
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 (2R)-2-diethoxyphosphorylpentanoate
CID 6992997
ethyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate
CID 11759356
ethyl 2-diethoxyphosphoryl-5-fluoropentanoate
CID 86678426
ethyl 2-diethoxyphosphoryltridecanoate
CID 56931385
ethyl (2S)-2-diethoxyphosphorylhexadecanoate
CID 98633198
bis(2,2,2-trifluoroethyl) hydrogen phosphate;methanamine
CID 171929952
aminomethyl(2,2,2-trifluoroethoxy)phosphinic acid
CID 15184680
ethyl 2-dihexylphosphorylbutanoate
CID 141185497
bis(2,2,2-trifluoroethyl) hydrogen phosphate;N-butan-2-ylbutan-2-amine
CID 171928293
1-O-ethyl 4-O-(4-methylheptan-4-yl) 2-diethoxyphosphorylbutanedioate
CID 164929031
ethyl 2-ethyl-3-oxo-5-(2,2,2-trifluoroethoxy)pentanoate
CID 103150167
ethyl 2-diethoxyphosphorylbutanoate;3-methoxy-4-methylsulfanylbenzaldehyde
CID 91139284

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]butanoate?
The IUPAC name of ethyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]butanoate (CID 10926473) is ethyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]butanoate.
What is the SMILES notation for ethyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]butanoate?
The canonical SMILES for ethyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]butanoate is CCOC(=O)C(CC)P(=O)(OCC(F)(F)F)OCC(F)(F)F.
What is the InChIKey of ethyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]butanoate?
The InChIKey is LCMGMWSLXHIDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F6O5P/c1-3-7(8(17)19-4-2)22(18,20-5-9(11,12)13)21-6-10(14,15)16/h7H,3-6H2,1-2H3.
What are the key properties of ethyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]butanoate?
ethyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]butanoate has a molecular weight of 360.19 g/mol, XLogP of 3.68, 8 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]butanoate is sourced from PubChem (CID 10926473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).