2-methyl-2-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid

C9H16F3NO3 — CID 62819793

IUPAC2-methyl-2-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid
SMILESCN(CCOCC(F)(F)F)C(C)(C)C(=O)O
InChIInChI=1S/C9H16F3NO3/c1-8(2,7(14)15)13(3)4-5-16-6-9(10,11)12/h4-6H2,1-3H3,(H,14,15)
InChIKeyIXDRGUBBWPQRBY-UHFFFAOYSA-N
MW243.22 g/mol
LogP1.36
Rot. Bonds6

About 2-methyl-2-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid

2-methyl-2-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid (PubChem CID 62819793) has the molecular formula C9H16F3NO3 and a molecular weight of 243.22 g/mol. Its IUPAC name is 2-methyl-2-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid
PubChem CID62819793
Molecular FormulaC9H16F3NO3
Molecular Weight243.22 g/mol
Exact Mass243.11
IUPAC Name2-methyl-2-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid
SMILESCN(CCOCC(F)(F)F)C(C)(C)C(=O)O
InChIInChI=1S/C9H16F3NO3/c1-8(2,7(14)15)13(3)4-5-16-6-9(10,11)12/h4-6H2,1-3H3,(H,14,15)
InChIKeyIXDRGUBBWPQRBY-UHFFFAOYSA-N
XLogP1.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 51.36
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-methyl-2-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid?
The IUPAC name of 2-methyl-2-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid (CID 62819793) is 2-methyl-2-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid is CN(CCOCC(F)(F)F)C(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid?
The InChIKey is IXDRGUBBWPQRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO3/c1-8(2,7(14)15)13(3)4-5-16-6-9(10,11)12/h4-6H2,1-3H3,(H,14,15).
What are the key properties of 2-methyl-2-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid?
2-methyl-2-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid has a molecular weight of 243.22 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid is sourced from PubChem (CID 62819793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).