methyl 3-[ethyl-(2,2,2-trifluoroacetyl)amino]propanoate

C8H12F3NO3 — CID 55028968

IUPACmethyl 3-[ethyl-(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCCN(CCC(=O)OC)C(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO3/c1-3-12(5-4-6(13)15-2)7(14)8(9,10)11/h3-5H2,1-2H3
InChIKeyATOHIRDXXIXJEB-UHFFFAOYSA-N
MW227.18 g/mol
LogP0.96
Rot. Bonds4

About methyl 3-[ethyl-(2,2,2-trifluoroacetyl)amino]propanoate

methyl 3-[ethyl-(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 55028968) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is methyl 3-[ethyl-(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[ethyl-(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID55028968
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Namemethyl 3-[ethyl-(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCCN(CCC(=O)OC)C(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO3/c1-3-12(5-4-6(13)15-2)7(14)8(9,10)11/h3-5H2,1-2H3
InChIKeyATOHIRDXXIXJEB-UHFFFAOYSA-N
XLogP0.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[ethyl-(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of methyl 3-[ethyl-(2,2,2-trifluoroacetyl)amino]propanoate (CID 55028968) is methyl 3-[ethyl-(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for methyl 3-[ethyl-(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for methyl 3-[ethyl-(2,2,2-trifluoroacetyl)amino]propanoate is CCN(CCC(=O)OC)C(=O)C(F)(F)F.
What is the InChIKey of methyl 3-[ethyl-(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is ATOHIRDXXIXJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3/c1-3-12(5-4-6(13)15-2)7(14)8(9,10)11/h3-5H2,1-2H3.
What are the key properties of methyl 3-[ethyl-(2,2,2-trifluoroacetyl)amino]propanoate?
methyl 3-[ethyl-(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 227.18 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[ethyl-(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 55028968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).