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

C9H16F3NO3 — CID 65263586

IUPAC2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]propanoic acid
SMILESCC(C)(NCCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H16F3NO3/c1-8(2,7(14)15)13-4-3-5-16-6-9(10,11)12/h13H,3-6H2,1-2H3,(H,14,15)
InChIKeyVJNNUYZYHNAFLH-UHFFFAOYSA-N
MW243.22 g/mol
LogP1.41
Rot. Bonds7

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

2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]propanoic acid (PubChem CID 65263586) has the molecular formula C9H16F3NO3 and a molecular weight of 243.22 g/mol. Its IUPAC name is 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]propanoic acid
PubChem CID65263586
Molecular FormulaC9H16F3NO3
Molecular Weight243.22 g/mol
Exact Mass243.11
IUPAC Name2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]propanoic acid
SMILESCC(C)(NCCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H16F3NO3/c1-8(2,7(14)15)13-4-3-5-16-6-9(10,11)12/h13H,3-6H2,1-2H3,(H,14,15)
InChIKeyVJNNUYZYHNAFLH-UHFFFAOYSA-N
XLogP1.41
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]propanoic acid?
The IUPAC name of 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]propanoic acid (CID 65263586) is 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]propanoic acid?
The canonical SMILES for 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]propanoic acid is CC(C)(NCCCOCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]propanoic acid?
The InChIKey is VJNNUYZYHNAFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO3/c1-8(2,7(14)15)13-4-3-5-16-6-9(10,11)12/h13H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]propanoic acid?
2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]propanoic acid has a molecular weight of 243.22 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]propanoic acid is sourced from PubChem (CID 65263586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).