2,2,2-trifluoroethyl 2-(octanoylamino)acetate

C12H20F3NO3 — CID 25172111

IUPAC2,2,2-trifluoroethyl 2-(octanoylamino)acetate
SMILESCCCCCCCC(=O)NCC(=O)OCC(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-2-3-4-5-6-7-10(17)16-8-11(18)19-9-12(13,14)15/h2-9H2,1H3,(H,16,17)
InChIKeyQBAMGJJTUGKHOB-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.57
Rot. Bonds9

About 2,2,2-trifluoroethyl 2-(octanoylamino)acetate

2,2,2-trifluoroethyl 2-(octanoylamino)acetate (PubChem CID 25172111) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-(octanoylamino)acetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-(octanoylamino)acetate
PubChem CID25172111
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Name2,2,2-trifluoroethyl 2-(octanoylamino)acetate
SMILESCCCCCCCC(=O)NCC(=O)OCC(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-2-3-4-5-6-7-10(17)16-8-11(18)19-9-12(13,14)15/h2-9H2,1H3,(H,16,17)
InChIKeyQBAMGJJTUGKHOB-UHFFFAOYSA-N
XLogP2.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.57
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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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-(octanoylamino)acetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-(octanoylamino)acetate (CID 25172111) is 2,2,2-trifluoroethyl 2-(octanoylamino)acetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-(octanoylamino)acetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-(octanoylamino)acetate is CCCCCCCC(=O)NCC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-(octanoylamino)acetate?
The InChIKey is QBAMGJJTUGKHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-2-3-4-5-6-7-10(17)16-8-11(18)19-9-12(13,14)15/h2-9H2,1H3,(H,16,17).
What are the key properties of 2,2,2-trifluoroethyl 2-(octanoylamino)acetate?
2,2,2-trifluoroethyl 2-(octanoylamino)acetate has a molecular weight of 283.29 g/mol, XLogP of 2.57, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-(octanoylamino)acetate is sourced from PubChem (CID 25172111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).