3-[4-(trifluoromethyl)piperazin-1-yl]propanoic acid

C8H13F3N2O2 — CID 174410674

IUPAC3-[4-(trifluoromethyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C(F)(F)F)CC1
InChIInChI=1S/C8H13F3N2O2/c9-8(10,11)13-5-3-12(4-6-13)2-1-7(14)15/h1-6H2,(H,14,15)
InChIKeyVHZPPWDLNXLDEO-UHFFFAOYSA-N
MW226.20 g/mol
LogP0.60
Rot. Bonds3

About 3-[4-(trifluoromethyl)piperazin-1-yl]propanoic acid

3-[4-(trifluoromethyl)piperazin-1-yl]propanoic acid (PubChem CID 174410674) has the molecular formula C8H13F3N2O2 and a molecular weight of 226.20 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)piperazin-1-yl]propanoic acid
PubChem CID174410674
Molecular FormulaC8H13F3N2O2
Molecular Weight226.20 g/mol
Exact Mass226.09
IUPAC Name3-[4-(trifluoromethyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C(F)(F)F)CC1
InChIInChI=1S/C8H13F3N2O2/c9-8(10,11)13-5-3-12(4-6-13)2-1-7(14)15/h1-6H2,(H,14,15)
InChIKeyVHZPPWDLNXLDEO-UHFFFAOYSA-N
XLogP0.60
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-(4-Methylpiperazin-1-yl)propanoic acid
CID 1395380
1,4-Bis(2-carboxyethyl)piperazine
CID 79733
3-(4-Methylpiperazin-1-yl)propanoic acid hydrochloride
CID 12203355
3-(4-Ethylpiperazin-1-yl)propanoic acid
CID 3155212
3-(4,4-Difluoro-piperidin-1-yl)-propionic acid
CID 83853591
4-[4-(Trifluoromethyl)piperazin-1-yl]butanoic acid
CID 175233017
(2S)-1-(2,2-difluoroethyl)-4-methylpiperazine-2-carboxylic acid
CID 178028120
3-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]propanoic acid
CID 43397216
3-[4-(3,3,3-Trifluoropropanoyl)piperazin-1-yl]propanoic acid
CID 43522208
Methyl 3-[4-(2,2-difluoroethyl)piperazin-1-yl]propanoate
CID 48942795
3-[4-(Trifluoroacetyl)piperazin-1-yl]propanoic acid
CID 54898365
3-Oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid
CID 55049397

Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(trifluoromethyl)piperazin-1-yl]propanoic acid (CID 174410674) is 3-[4-(trifluoromethyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(trifluoromethyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(trifluoromethyl)piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(C(F)(F)F)CC1.
What is the InChIKey of 3-[4-(trifluoromethyl)piperazin-1-yl]propanoic acid?
The InChIKey is VHZPPWDLNXLDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O2/c9-8(10,11)13-5-3-12(4-6-13)2-1-7(14)15/h1-6H2,(H,14,15).
What are the key properties of 3-[4-(trifluoromethyl)piperazin-1-yl]propanoic acid?
3-[4-(trifluoromethyl)piperazin-1-yl]propanoic acid has a molecular weight of 226.20 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 174410674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).