3-[tert-butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid

C11H20F3NO3 — CID 54962328

IUPAC3-[tert-butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid
SMILESCC(C)(C)N(CCOCC(F)(F)F)CCC(=O)O
InChIInChI=1S/C11H20F3NO3/c1-10(2,3)15(5-4-9(16)17)6-7-18-8-11(12,13)14/h4-8H2,1-3H3,(H,16,17)
InChIKeyRGZZNXGTWXFWTR-UHFFFAOYSA-N
MW271.28 g/mol
LogP2.14
Rot. Bonds7

About 3-[tert-butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid

3-[tert-butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid (PubChem CID 54962328) has the molecular formula C11H20F3NO3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 3-[tert-butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid
PubChem CID54962328
Molecular FormulaC11H20F3NO3
Molecular Weight271.28 g/mol
Exact Mass271.14
IUPAC Name3-[tert-butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid
SMILESCC(C)(C)N(CCOCC(F)(F)F)CCC(=O)O
InChIInChI=1S/C11H20F3NO3/c1-10(2,3)15(5-4-9(16)17)6-7-18-8-11(12,13)14/h4-8H2,1-3H3,(H,16,17)
InChIKeyRGZZNXGTWXFWTR-UHFFFAOYSA-N
XLogP2.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.14
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 3-[tert-butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid (CID 54962328) is 3-[tert-butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid is CC(C)(C)N(CCOCC(F)(F)F)CCC(=O)O.
What is the InChIKey of 3-[tert-butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid?
The InChIKey is RGZZNXGTWXFWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3NO3/c1-10(2,3)15(5-4-9(16)17)6-7-18-8-11(12,13)14/h4-8H2,1-3H3,(H,16,17).
What are the key properties of 3-[tert-butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid?
3-[tert-butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid has a molecular weight of 271.28 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid is sourced from PubChem (CID 54962328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).