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

C9H15F3N2O2 — CID 80995891

IUPAC3,3,3-trifluoro-2-[(4-methylpiperazin-1-yl)methyl]propanoic acid
SMILESCN1CCN(CC(C(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C9H15F3N2O2/c1-13-2-4-14(5-3-13)6-7(8(15)16)9(10,11)12/h7H,2-6H2,1H3,(H,15,16)
InChIKeyIKRKZUSOKKUFFX-UHFFFAOYSA-N
MW240.22 g/mol
LogP0.50
Rot. Bonds3

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

3,3,3-trifluoro-2-[(4-methylpiperazin-1-yl)methyl]propanoic acid (PubChem CID 80995891) has the molecular formula C9H15F3N2O2 and a molecular weight of 240.22 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(4-methylpiperazin-1-yl)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(4-methylpiperazin-1-yl)methyl]propanoic acid
PubChem CID80995891
Molecular FormulaC9H15F3N2O2
Molecular Weight240.22 g/mol
Exact Mass240.11
IUPAC Name3,3,3-trifluoro-2-[(4-methylpiperazin-1-yl)methyl]propanoic acid
SMILESCN1CCN(CC(C(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C9H15F3N2O2/c1-13-2-4-14(5-3-13)6-7(8(15)16)9(10,11)12/h7H,2-6H2,1H3,(H,15,16)
InChIKeyIKRKZUSOKKUFFX-UHFFFAOYSA-N
XLogP0.50
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,3,3-trifluoro-2-[(4-methylpiperazin-1-yl)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

Related Compounds

3,3,3-trifluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanoic acid
CID 80996747
3,3,3-trifluoro-2-[(4-methyl-3-oxopiperazin-1-yl)methyl]propanoic acid
CID 80996020
3,3,3-trifluoro-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]propanoic acid
CID 80997447
(2R)-2-methyl-3-(4-methylpiperazin-1-yl)propanoic acid
CID 51704160
1,1,1-trifluoro-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 2765894
2-amino-3-(4-methylpiperazin-1-yl)propanoic acid
CID 10611336
3,3,3-trifluoro-2-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]propanoic acid
CID 80996624
2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanoic acid
CID 103535276
2-[(3-aminopiperidin-1-yl)methyl]-3,3,3-trifluoropropanoic acid
CID 80996528
2-[(4-acetylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide
CID 103368496
2-(azepan-1-ylmethyl)-3,3-dimethylbutanoic acid
CID 117242461
2-[(4-methylpiperazin-1-yl)methyl]hexanoic acid
CID 142749204

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(4-methylpiperazin-1-yl)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(4-methylpiperazin-1-yl)methyl]propanoic acid (CID 80995891) is 3,3,3-trifluoro-2-[(4-methylpiperazin-1-yl)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(4-methylpiperazin-1-yl)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(4-methylpiperazin-1-yl)methyl]propanoic acid is CN1CCN(CC(C(=O)O)C(F)(F)F)CC1.
What is the InChIKey of 3,3,3-trifluoro-2-[(4-methylpiperazin-1-yl)methyl]propanoic acid?
The InChIKey is IKRKZUSOKKUFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O2/c1-13-2-4-14(5-3-13)6-7(8(15)16)9(10,11)12/h7H,2-6H2,1H3,(H,15,16).
What are the key properties of 3,3,3-trifluoro-2-[(4-methylpiperazin-1-yl)methyl]propanoic acid?
3,3,3-trifluoro-2-[(4-methylpiperazin-1-yl)methyl]propanoic acid has a molecular weight of 240.22 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(4-methylpiperazin-1-yl)methyl]propanoic acid is sourced from PubChem (CID 80995891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).