3,3,3-trifluoro-2-[[(1-methylpiperidin-4-yl)methylamino]methyl]propanoic acid

C11H19F3N2O2 — CID 103246404

IUPAC3,3,3-trifluoro-2-[[(1-methylpiperidin-4-yl)methylamino]methyl]propanoic acid
SMILESCN1CCC(CNCC(C(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C11H19F3N2O2/c1-16-4-2-8(3-5-16)6-15-7-9(10(17)18)11(12,13)14/h8-9,15H,2-7H2,1H3,(H,17,18)
InChIKeyWLOAQBFPMAVDGK-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.18
Rot. Bonds5

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

3,3,3-trifluoro-2-[[(1-methylpiperidin-4-yl)methylamino]methyl]propanoic acid (PubChem CID 103246404) has the molecular formula C11H19F3N2O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[(1-methylpiperidin-4-yl)methylamino]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[(1-methylpiperidin-4-yl)methylamino]methyl]propanoic acid
PubChem CID103246404
Molecular FormulaC11H19F3N2O2
Molecular Weight268.28 g/mol
Exact Mass268.14
IUPAC Name3,3,3-trifluoro-2-[[(1-methylpiperidin-4-yl)methylamino]methyl]propanoic acid
SMILESCN1CCC(CNCC(C(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C11H19F3N2O2/c1-16-4-2-8(3-5-16)6-15-7-9(10(17)18)11(12,13)14/h8-9,15H,2-7H2,1H3,(H,17,18)
InChIKeyWLOAQBFPMAVDGK-UHFFFAOYSA-N
XLogP1.18
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.18
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-[[(1-methylpiperidin-4-yl)methylamino]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[(1-methylpiperidin-4-yl)methylamino]methyl]propanoic acid (CID 103246404) is 3,3,3-trifluoro-2-[[(1-methylpiperidin-4-yl)methylamino]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[(1-methylpiperidin-4-yl)methylamino]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[(1-methylpiperidin-4-yl)methylamino]methyl]propanoic acid is CN1CCC(CNCC(C(=O)O)C(F)(F)F)CC1.
What is the InChIKey of 3,3,3-trifluoro-2-[[(1-methylpiperidin-4-yl)methylamino]methyl]propanoic acid?
The InChIKey is WLOAQBFPMAVDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O2/c1-16-4-2-8(3-5-16)6-15-7-9(10(17)18)11(12,13)14/h8-9,15H,2-7H2,1H3,(H,17,18).
What are the key properties of 3,3,3-trifluoro-2-[[(1-methylpiperidin-4-yl)methylamino]methyl]propanoic acid?
3,3,3-trifluoro-2-[[(1-methylpiperidin-4-yl)methylamino]methyl]propanoic acid has a molecular weight of 268.28 g/mol, XLogP of 1.18, 5 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-methylpiperidin-4-yl)methylamino]methyl]propanoic acid is sourced from PubChem (CID 103246404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).