3-[4-(6,6,6-trifluorohexan-2-yl)piperazin-1-yl]propanoic acid

C13H23F3N2O2 — CID 116536170

IUPAC3-[4-(6,6,6-trifluorohexan-2-yl)piperazin-1-yl]propanoic acid
SMILESCC(CCCC(F)(F)F)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C13H23F3N2O2/c1-11(3-2-5-13(14,15)16)18-9-7-17(8-10-18)6-4-12(19)20/h11H,2-10H2,1H3,(H,19,20)
InChIKeyVRAMNNFPKKZDOQ-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.20
Rot. Bonds7

About 3-[4-(6,6,6-trifluorohexan-2-yl)piperazin-1-yl]propanoic acid

3-[4-(6,6,6-trifluorohexan-2-yl)piperazin-1-yl]propanoic acid (PubChem CID 116536170) has the molecular formula C13H23F3N2O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-[4-(6,6,6-trifluorohexan-2-yl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(6,6,6-trifluorohexan-2-yl)piperazin-1-yl]propanoic acid
PubChem CID116536170
Molecular FormulaC13H23F3N2O2
Molecular Weight296.33 g/mol
Exact Mass296.17
IUPAC Name3-[4-(6,6,6-trifluorohexan-2-yl)piperazin-1-yl]propanoic acid
SMILESCC(CCCC(F)(F)F)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C13H23F3N2O2/c1-11(3-2-5-13(14,15)16)18-9-7-17(8-10-18)6-4-12(19)20/h11H,2-10H2,1H3,(H,19,20)
InChIKeyVRAMNNFPKKZDOQ-UHFFFAOYSA-N
XLogP2.20
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(6,6,6-trifluorohexan-2-yl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(6,6,6-trifluorohexan-2-yl)piperazin-1-yl]propanoic acid (CID 116536170) is 3-[4-(6,6,6-trifluorohexan-2-yl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(6,6,6-trifluorohexan-2-yl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(6,6,6-trifluorohexan-2-yl)piperazin-1-yl]propanoic acid is CC(CCCC(F)(F)F)N1CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-(6,6,6-trifluorohexan-2-yl)piperazin-1-yl]propanoic acid?
The InChIKey is VRAMNNFPKKZDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O2/c1-11(3-2-5-13(14,15)16)18-9-7-17(8-10-18)6-4-12(19)20/h11H,2-10H2,1H3,(H,19,20).
What are the key properties of 3-[4-(6,6,6-trifluorohexan-2-yl)piperazin-1-yl]propanoic acid?
3-[4-(6,6,6-trifluorohexan-2-yl)piperazin-1-yl]propanoic acid has a molecular weight of 296.33 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6,6,6-trifluorohexan-2-yl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 116536170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).