3,3,3-trifluoro-2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]propanoic acid

C9H13F6NO3 — CID 79788702

IUPAC3,3,3-trifluoro-2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]propanoic acid
SMILESCC(NCCCOCC(F)(F)F)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H13F6NO3/c1-7(6(17)18,9(13,14)15)16-3-2-4-19-5-8(10,11)12/h16H,2-5H2,1H3,(H,17,18)
InChIKeyABMOHAMAKJCQNR-UHFFFAOYSA-N
MW297.20 g/mol
LogP1.95
Rot. Bonds7

About 3,3,3-trifluoro-2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]propanoic acid (PubChem CID 79788702) has the molecular formula C9H13F6NO3 and a molecular weight of 297.20 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]propanoic acid
PubChem CID79788702
Molecular FormulaC9H13F6NO3
Molecular Weight297.20 g/mol
Exact Mass297.08
IUPAC Name3,3,3-trifluoro-2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]propanoic acid
SMILESCC(NCCCOCC(F)(F)F)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H13F6NO3/c1-7(6(17)18,9(13,14)15)16-3-2-4-19-5-8(10,11)12/h16H,2-5H2,1H3,(H,17,18)
InChIKeyABMOHAMAKJCQNR-UHFFFAOYSA-N
XLogP1.95
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 51.95
H-Bond Donors ≤ 52
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 3,3,3-trifluoro-2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]propanoic acid (CID 79788702) is 3,3,3-trifluoro-2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]propanoic acid is CC(NCCCOCC(F)(F)F)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]propanoic acid?
The InChIKey is ABMOHAMAKJCQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F6NO3/c1-7(6(17)18,9(13,14)15)16-3-2-4-19-5-8(10,11)12/h16H,2-5H2,1H3,(H,17,18).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]propanoic acid has a molecular weight of 297.20 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]propanoic acid is sourced from PubChem (CID 79788702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).