ethyl 5-[3-[(2,2,2-trifluoroacetyl)amino]propyl]nonanoate

C16H28F3NO3 — CID 162408955

IUPACethyl 5-[3-[(2,2,2-trifluoroacetyl)amino]propyl]nonanoate
SMILESCCCCC(CCCNC(=O)C(F)(F)F)CCCC(=O)OCC
InChIInChI=1S/C16H28F3NO3/c1-3-5-8-13(9-6-11-14(21)23-4-2)10-7-12-20-15(22)16(17,18)19/h13H,3-12H2,1-2H3,(H,20,22)
InChIKeyZULITJOKEJLIDJ-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.98
Rot. Bonds12

About ethyl 5-[3-[(2,2,2-trifluoroacetyl)amino]propyl]nonanoate

ethyl 5-[3-[(2,2,2-trifluoroacetyl)amino]propyl]nonanoate (PubChem CID 162408955) has the molecular formula C16H28F3NO3 and a molecular weight of 339.40 g/mol. Its IUPAC name is ethyl 5-[3-[(2,2,2-trifluoroacetyl)amino]propyl]nonanoate.

Molecular Properties

Compound Nameethyl 5-[3-[(2,2,2-trifluoroacetyl)amino]propyl]nonanoate
PubChem CID162408955
Molecular FormulaC16H28F3NO3
Molecular Weight339.40 g/mol
Exact Mass339.20
IUPAC Nameethyl 5-[3-[(2,2,2-trifluoroacetyl)amino]propyl]nonanoate
SMILESCCCCC(CCCNC(=O)C(F)(F)F)CCCC(=O)OCC
InChIInChI=1S/C16H28F3NO3/c1-3-5-8-13(9-6-11-14(21)23-4-2)10-7-12-20-15(22)16(17,18)19/h13H,3-12H2,1-2H3,(H,20,22)
InChIKeyZULITJOKEJLIDJ-UHFFFAOYSA-N
XLogP3.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 62734875
2,2,2-trifluoro-N-[7-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-11-(undecylamino)undecyl]acetamide
CID 139942199
2,2,2-trifluoro-N-[9-[7-(octylamino)heptyl]-16-[(2,2,2-trifluoroacetyl)amino]hexadecyl]acetamide
CID 139942216
ethyl 6-pentylpentadecanoate
CID 86165388
ethyl (5R)-5-hydroxynonanoate
CID 118890324
methyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 62734856
ethyl 4-(2-ethylhexylamino)butanoate
CID 60683102
N-dodecyl-2-(18F)fluoro-2,2-difluoroacetamide
CID 177484696
ethyl 5-ethylheptanoate
CID 57319942
2,2,2-trifluoro-N-icosylacetamide
CID 91692791
ethyl 4-(butylcarbamoylamino)butanoate
CID 60677353
ethyl 4-(pentanoylamino)butanoate
CID 60654722

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[(2,2,2-trifluoroacetyl)amino]propyl]nonanoate?
The IUPAC name of ethyl 5-[3-[(2,2,2-trifluoroacetyl)amino]propyl]nonanoate (CID 162408955) is ethyl 5-[3-[(2,2,2-trifluoroacetyl)amino]propyl]nonanoate.
What is the SMILES notation for ethyl 5-[3-[(2,2,2-trifluoroacetyl)amino]propyl]nonanoate?
The canonical SMILES for ethyl 5-[3-[(2,2,2-trifluoroacetyl)amino]propyl]nonanoate is CCCCC(CCCNC(=O)C(F)(F)F)CCCC(=O)OCC.
What is the InChIKey of ethyl 5-[3-[(2,2,2-trifluoroacetyl)amino]propyl]nonanoate?
The InChIKey is ZULITJOKEJLIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F3NO3/c1-3-5-8-13(9-6-11-14(21)23-4-2)10-7-12-20-15(22)16(17,18)19/h13H,3-12H2,1-2H3,(H,20,22).
What are the key properties of ethyl 5-[3-[(2,2,2-trifluoroacetyl)amino]propyl]nonanoate?
ethyl 5-[3-[(2,2,2-trifluoroacetyl)amino]propyl]nonanoate has a molecular weight of 339.40 g/mol, XLogP of 3.98, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[(2,2,2-trifluoroacetyl)amino]propyl]nonanoate is sourced from PubChem (CID 162408955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).