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

C9H16F3NO2 — CID 60833193

IUPAC3-[tert-butyl(2,2,2-trifluoroethyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)CC(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-8(2,3)13(5-4-7(14)15)6-9(10,11)12/h4-6H2,1-3H3,(H,14,15)
InChIKeyINYSJBSEUYWVIZ-UHFFFAOYSA-N
MW227.23 g/mol
LogP2.12
Rot. Bonds4

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

3-[tert-butyl(2,2,2-trifluoroethyl)amino]propanoic acid (PubChem CID 60833193) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is 3-[tert-butyl(2,2,2-trifluoroethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl(2,2,2-trifluoroethyl)amino]propanoic acid
PubChem CID60833193
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Name3-[tert-butyl(2,2,2-trifluoroethyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)CC(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-8(2,3)13(5-4-7(14)15)6-9(10,11)12/h4-6H2,1-3H3,(H,14,15)
InChIKeyINYSJBSEUYWVIZ-UHFFFAOYSA-N
XLogP2.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(2,2,2-trifluoroethyl)amino]propanoic acid?
The IUPAC name of 3-[tert-butyl(2,2,2-trifluoroethyl)amino]propanoic acid (CID 60833193) is 3-[tert-butyl(2,2,2-trifluoroethyl)amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl(2,2,2-trifluoroethyl)amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl(2,2,2-trifluoroethyl)amino]propanoic acid is CC(C)(C)N(CCC(=O)O)CC(F)(F)F.
What is the InChIKey of 3-[tert-butyl(2,2,2-trifluoroethyl)amino]propanoic acid?
The InChIKey is INYSJBSEUYWVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2/c1-8(2,3)13(5-4-7(14)15)6-9(10,11)12/h4-6H2,1-3H3,(H,14,15).
What are the key properties of 3-[tert-butyl(2,2,2-trifluoroethyl)amino]propanoic acid?
3-[tert-butyl(2,2,2-trifluoroethyl)amino]propanoic acid has a molecular weight of 227.23 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(2,2,2-trifluoroethyl)amino]propanoic acid is sourced from PubChem (CID 60833193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).