ethyl (2R)-2-[ethoxy(methyl)phosphoryl]oxy-3,3,3-trifluoropropanoate

C8H14F3O5P — CID 11864422

IUPACethyl (2R)-2-[ethoxy(methyl)phosphoryl]oxy-3,3,3-trifluoropropanoate
SMILESCCOC(=O)[C@@H](O[P@](C)(=O)OCC)C(F)(F)F
InChIInChI=1S/C8H14F3O5P/c1-4-14-7(12)6(8(9,10)11)16-17(3,13)15-5-2/h6H,4-5H2,1-3H3/t6-,17-/m1/s1
InChIKeyAXHTUWKPKDMBOU-ZWBDZOEQSA-N
MW278.16 g/mol
LogP2.36
Rot. Bonds6

About ethyl (2R)-2-[ethoxy(methyl)phosphoryl]oxy-3,3,3-trifluoropropanoate

ethyl (2R)-2-[ethoxy(methyl)phosphoryl]oxy-3,3,3-trifluoropropanoate (PubChem CID 11864422) has the molecular formula C8H14F3O5P and a molecular weight of 278.16 g/mol. Its IUPAC name is ethyl (2R)-2-[ethoxy(methyl)phosphoryl]oxy-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[ethoxy(methyl)phosphoryl]oxy-3,3,3-trifluoropropanoate
PubChem CID11864422
Molecular FormulaC8H14F3O5P
Molecular Weight278.16 g/mol
Exact Mass278.05
IUPAC Nameethyl (2R)-2-[ethoxy(methyl)phosphoryl]oxy-3,3,3-trifluoropropanoate
SMILESCCOC(=O)[C@@H](O[P@](C)(=O)OCC)C(F)(F)F
InChIInChI=1S/C8H14F3O5P/c1-4-14-7(12)6(8(9,10)11)16-17(3,13)15-5-2/h6H,4-5H2,1-3H3/t6-,17-/m1/s1
InChIKeyAXHTUWKPKDMBOU-ZWBDZOEQSA-N
XLogP2.36
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.16
LogP ≤ 52.36
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 (2S)-3,3,3-trifluoro-2-[methyl(2-methylpropoxy)phosphoryl]oxypropanoate
CID 11864406
ethyl (2S)-2-[butoxy(methyl)phosphoryl]oxy-3,3,3-trifluoropropanoate
CID 11864759
ethyl (2R)-2-dimethoxyphosphoryloxy-3,3,3-trifluoropropanoate
CID 7038863
ethyl 2-di(propan-2-yloxy)phosphoryloxy-3,3,3-trifluoropropanoate
CID 610019
2-[ethoxy(methyl)phosphoryl]oxy-1,1,1,3,3,3-hexafluoropropane
CID 11862329
ethyl 3,3,3-trifluoro-2-methoxypropanoate
CID 22913356
methyl 3,3,3-trifluoro-2-phosphonooxypropanoate
CID 86148946
diethyl 2-(2-diethoxyphosphoryl-2,2-difluoro-1-hydroxyethyl)propanedioate
CID 10667227
ethyl 3,3,3-trifluoro-2-(oxan-2-yloxy)propanoate
CID 22913388
[2-[ethoxy(methyl)phosphoryl]-2,2-difluoroethyl] prop-2-enoate;methane
CID 158014067
diethyl 2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]propanedioate
CID 129383390
ethyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]butanoate
CID 10926473

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[ethoxy(methyl)phosphoryl]oxy-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl (2R)-2-[ethoxy(methyl)phosphoryl]oxy-3,3,3-trifluoropropanoate (CID 11864422) is ethyl (2R)-2-[ethoxy(methyl)phosphoryl]oxy-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl (2R)-2-[ethoxy(methyl)phosphoryl]oxy-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl (2R)-2-[ethoxy(methyl)phosphoryl]oxy-3,3,3-trifluoropropanoate is CCOC(=O)[C@@H](O[P@](C)(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl (2R)-2-[ethoxy(methyl)phosphoryl]oxy-3,3,3-trifluoropropanoate?
The InChIKey is AXHTUWKPKDMBOU-ZWBDZOEQSA-N. The full InChI is InChI=1S/C8H14F3O5P/c1-4-14-7(12)6(8(9,10)11)16-17(3,13)15-5-2/h6H,4-5H2,1-3H3/t6-,17-/m1/s1.
What are the key properties of ethyl (2R)-2-[ethoxy(methyl)phosphoryl]oxy-3,3,3-trifluoropropanoate?
ethyl (2R)-2-[ethoxy(methyl)phosphoryl]oxy-3,3,3-trifluoropropanoate has a molecular weight of 278.16 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[ethoxy(methyl)phosphoryl]oxy-3,3,3-trifluoropropanoate is sourced from PubChem (CID 11864422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).