methyl 2-(2,2,3,3,3-pentafluoropropanoylamino)acetate

C6H6F5NO3 — CID 91726861

IUPACmethyl 2-(2,2,3,3,3-pentafluoropropanoylamino)acetate
SMILESCOC(=O)CNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H6F5NO3/c1-15-3(13)2-12-4(14)5(7,8)6(9,10)11/h2H2,1H3,(H,12,14)
InChIKeyVQVKUEWRCJYNCA-UHFFFAOYSA-N
MW235.11 g/mol
LogP0.47
Rot. Bonds3

About methyl 2-(2,2,3,3,3-pentafluoropropanoylamino)acetate

methyl 2-(2,2,3,3,3-pentafluoropropanoylamino)acetate (PubChem CID 91726861) has the molecular formula C6H6F5NO3 and a molecular weight of 235.11 g/mol. Its IUPAC name is methyl 2-(2,2,3,3,3-pentafluoropropanoylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(2,2,3,3,3-pentafluoropropanoylamino)acetate
PubChem CID91726861
Molecular FormulaC6H6F5NO3
Molecular Weight235.11 g/mol
Exact Mass235.03
IUPAC Namemethyl 2-(2,2,3,3,3-pentafluoropropanoylamino)acetate
SMILESCOC(=O)CNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H6F5NO3/c1-15-3(13)2-12-4(14)5(7,8)6(9,10)11/h2H2,1H3,(H,12,14)
InChIKeyVQVKUEWRCJYNCA-UHFFFAOYSA-N
XLogP0.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.11
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2,3,3,3-pentafluoropropanoylamino)acetate?
The IUPAC name of methyl 2-(2,2,3,3,3-pentafluoropropanoylamino)acetate (CID 91726861) is methyl 2-(2,2,3,3,3-pentafluoropropanoylamino)acetate.
What is the SMILES notation for methyl 2-(2,2,3,3,3-pentafluoropropanoylamino)acetate?
The canonical SMILES for methyl 2-(2,2,3,3,3-pentafluoropropanoylamino)acetate is COC(=O)CNC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of methyl 2-(2,2,3,3,3-pentafluoropropanoylamino)acetate?
The InChIKey is VQVKUEWRCJYNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F5NO3/c1-15-3(13)2-12-4(14)5(7,8)6(9,10)11/h2H2,1H3,(H,12,14).
What are the key properties of methyl 2-(2,2,3,3,3-pentafluoropropanoylamino)acetate?
methyl 2-(2,2,3,3,3-pentafluoropropanoylamino)acetate has a molecular weight of 235.11 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2,3,3,3-pentafluoropropanoylamino)acetate is sourced from PubChem (CID 91726861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).