3,3,3-trifluoro-2-[[(1-propylpiperidin-4-yl)amino]methyl]propanoic acid

C12H21F3N2O2 — CID 103246990

IUPAC3,3,3-trifluoro-2-[[(1-propylpiperidin-4-yl)amino]methyl]propanoic acid
SMILESCCCN1CCC(NCC(C(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O2/c1-2-5-17-6-3-9(4-7-17)16-8-10(11(18)19)12(13,14)15/h9-10,16H,2-8H2,1H3,(H,18,19)
InChIKeyYZGSKKKZTUAIKF-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.71
Rot. Bonds6

About 3,3,3-trifluoro-2-[[(1-propylpiperidin-4-yl)amino]methyl]propanoic acid

3,3,3-trifluoro-2-[[(1-propylpiperidin-4-yl)amino]methyl]propanoic acid (PubChem CID 103246990) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[(1-propylpiperidin-4-yl)amino]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[(1-propylpiperidin-4-yl)amino]methyl]propanoic acid
PubChem CID103246990
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC Name3,3,3-trifluoro-2-[[(1-propylpiperidin-4-yl)amino]methyl]propanoic acid
SMILESCCCN1CCC(NCC(C(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O2/c1-2-5-17-6-3-9(4-7-17)16-8-10(11(18)19)12(13,14)15/h9-10,16H,2-8H2,1H3,(H,18,19)
InChIKeyYZGSKKKZTUAIKF-UHFFFAOYSA-N
XLogP1.71
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3,3,3-trifluoro-2-[[(1-propylpiperidin-4-yl)amino]methyl]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 3,3,3-trifluoro-2-[[(1-propylpiperidin-4-yl)amino]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[(1-propylpiperidin-4-yl)amino]methyl]propanoic acid (CID 103246990) is 3,3,3-trifluoro-2-[[(1-propylpiperidin-4-yl)amino]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[(1-propylpiperidin-4-yl)amino]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[(1-propylpiperidin-4-yl)amino]methyl]propanoic acid is CCCN1CCC(NCC(C(=O)O)C(F)(F)F)CC1.
What is the InChIKey of 3,3,3-trifluoro-2-[[(1-propylpiperidin-4-yl)amino]methyl]propanoic acid?
The InChIKey is YZGSKKKZTUAIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2/c1-2-5-17-6-3-9(4-7-17)16-8-10(11(18)19)12(13,14)15/h9-10,16H,2-8H2,1H3,(H,18,19).
What are the key properties of 3,3,3-trifluoro-2-[[(1-propylpiperidin-4-yl)amino]methyl]propanoic acid?
3,3,3-trifluoro-2-[[(1-propylpiperidin-4-yl)amino]methyl]propanoic acid has a molecular weight of 282.31 g/mol, XLogP of 1.71, 6 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-[[(1-propylpiperidin-4-yl)amino]methyl]propanoic acid is sourced from PubChem (CID 103246990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).