3,3,3-trifluoro-2-[[piperidin-4-yl(propyl)amino]methyl]propanoic acid

C12H21F3N2O2 — CID 80996630

IUPAC3,3,3-trifluoro-2-[[piperidin-4-yl(propyl)amino]methyl]propanoic acid
SMILESCCCN(CC(C(=O)O)C(F)(F)F)C1CCNCC1
InChIInChI=1S/C12H21F3N2O2/c1-2-7-17(9-3-5-16-6-4-9)8-10(11(18)19)12(13,14)15/h9-10,16H,2-8H2,1H3,(H,18,19)
InChIKeyURNLJOCGGMRTNW-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.71
Rot. Bonds6

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

3,3,3-trifluoro-2-[[piperidin-4-yl(propyl)amino]methyl]propanoic acid (PubChem CID 80996630) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[piperidin-4-yl(propyl)amino]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[piperidin-4-yl(propyl)amino]methyl]propanoic acid
PubChem CID80996630
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC Name3,3,3-trifluoro-2-[[piperidin-4-yl(propyl)amino]methyl]propanoic acid
SMILESCCCN(CC(C(=O)O)C(F)(F)F)C1CCNCC1
InChIInChI=1S/C12H21F3N2O2/c1-2-7-17(9-3-5-16-6-4-9)8-10(11(18)19)12(13,14)15/h9-10,16H,2-8H2,1H3,(H,18,19)
InChIKeyURNLJOCGGMRTNW-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

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[piperidin-4-yl(propyl)amino]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[piperidin-4-yl(propyl)amino]methyl]propanoic acid (CID 80996630) is 3,3,3-trifluoro-2-[[piperidin-4-yl(propyl)amino]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[piperidin-4-yl(propyl)amino]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[piperidin-4-yl(propyl)amino]methyl]propanoic acid is CCCN(CC(C(=O)O)C(F)(F)F)C1CCNCC1.
What is the InChIKey of 3,3,3-trifluoro-2-[[piperidin-4-yl(propyl)amino]methyl]propanoic acid?
The InChIKey is URNLJOCGGMRTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2/c1-2-7-17(9-3-5-16-6-4-9)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-[[piperidin-4-yl(propyl)amino]methyl]propanoic acid?
3,3,3-trifluoro-2-[[piperidin-4-yl(propyl)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-[[piperidin-4-yl(propyl)amino]methyl]propanoic acid is sourced from PubChem (CID 80996630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).