methyl 3,3,3-trifluoro-2-phosphonooxypropanoate

C4H6F3O6P — CID 86148946

IUPACmethyl 3,3,3-trifluoro-2-phosphonooxypropanoate
SMILESCOC(=O)C(OP(=O)(O)O)C(F)(F)F
InChIInChI=1S/C4H6F3O6P/c1-12-3(8)2(4(5,6)7)13-14(9,10)11/h2H,1H3,(H2,9,10,11)
InChIKeyNARPXRMYYSCMKM-UHFFFAOYSA-N
MW238.05 g/mol
LogP0.20
Rot. Bonds3

About methyl 3,3,3-trifluoro-2-phosphonooxypropanoate

methyl 3,3,3-trifluoro-2-phosphonooxypropanoate (PubChem CID 86148946) has the molecular formula C4H6F3O6P and a molecular weight of 238.05 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-phosphonooxypropanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-phosphonooxypropanoate
PubChem CID86148946
Molecular FormulaC4H6F3O6P
Molecular Weight238.05 g/mol
Exact Mass237.99
IUPAC Namemethyl 3,3,3-trifluoro-2-phosphonooxypropanoate
SMILESCOC(=O)C(OP(=O)(O)O)C(F)(F)F
InChIInChI=1S/C4H6F3O6P/c1-12-3(8)2(4(5,6)7)13-14(9,10)11/h2H,1H3,(H2,9,10,11)
InChIKeyNARPXRMYYSCMKM-UHFFFAOYSA-N
XLogP0.20
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.05
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-di(propan-2-yloxy)phosphoryloxy-3,3,3-trifluoropropanoate
CID 7021217
methyl 3,3,3-trifluoro-2-methylsulfonyloxypropanoate
CID 139604101
ethyl (2R)-2-dimethoxyphosphoryloxy-3,3,3-trifluoropropanoate
CID 7038863
methyl 2-bromo-3,3,3-trifluoropropanoate
CID 2782385
methyl 3,3,3-trifluoro-2-phenoxypropanoate
CID 121000183
methyl 2-dimethylphosphoryl-2-fluoroacetate
CID 90854286
ethyl (2R)-2-[ethoxy(methyl)phosphoryl]oxy-3,3,3-trifluoropropanoate
CID 11864422
ethyl 2-di(propan-2-yloxy)phosphoryloxy-3,3,3-trifluoropropanoate
CID 610019
methyl 3,3,3-trifluoro-2-(fluoromethyl)propanoate
CID 174453515
methyl (2R)-3,3,3-trifluoro-2-phenylmethoxypropanoate
CID 102059602
methyl 3,3,3-trifluoro-2-(hydroxymethyl)propanoate
CID 84717436
methyl 2-amino-4,4,4-trifluoro-3-methoxybutanoate
CID 167732301

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-phosphonooxypropanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-phosphonooxypropanoate (CID 86148946) is methyl 3,3,3-trifluoro-2-phosphonooxypropanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-phosphonooxypropanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-phosphonooxypropanoate is COC(=O)C(OP(=O)(O)O)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-phosphonooxypropanoate?
The InChIKey is NARPXRMYYSCMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F3O6P/c1-12-3(8)2(4(5,6)7)13-14(9,10)11/h2H,1H3,(H2,9,10,11).
What are the key properties of methyl 3,3,3-trifluoro-2-phosphonooxypropanoate?
methyl 3,3,3-trifluoro-2-phosphonooxypropanoate has a molecular weight of 238.05 g/mol, XLogP of 0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-phosphonooxypropanoate is sourced from PubChem (CID 86148946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).