1-(6,6,6-trifluorohexan-2-yl)piperazine-2-carboxylic acid

C11H19F3N2O2 — CID 116535669

IUPAC1-(6,6,6-trifluorohexan-2-yl)piperazine-2-carboxylic acid
SMILESCC(CCCC(F)(F)F)N1CCNCC1C(=O)O
InChIInChI=1S/C11H19F3N2O2/c1-8(3-2-4-11(12,13)14)16-6-5-15-7-9(16)10(17)18/h8-9,15H,2-7H2,1H3,(H,17,18)
InChIKeyKONKSCLZOICPQJ-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.47
Rot. Bonds5

About 1-(6,6,6-trifluorohexan-2-yl)piperazine-2-carboxylic acid

1-(6,6,6-trifluorohexan-2-yl)piperazine-2-carboxylic acid (PubChem CID 116535669) has the molecular formula C11H19F3N2O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 1-(6,6,6-trifluorohexan-2-yl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(6,6,6-trifluorohexan-2-yl)piperazine-2-carboxylic acid
PubChem CID116535669
Molecular FormulaC11H19F3N2O2
Molecular Weight268.28 g/mol
Exact Mass268.14
IUPAC Name1-(6,6,6-trifluorohexan-2-yl)piperazine-2-carboxylic acid
SMILESCC(CCCC(F)(F)F)N1CCNCC1C(=O)O
InChIInChI=1S/C11H19F3N2O2/c1-8(3-2-4-11(12,13)14)16-6-5-15-7-9(16)10(17)18/h8-9,15H,2-7H2,1H3,(H,17,18)
InChIKeyKONKSCLZOICPQJ-UHFFFAOYSA-N
XLogP1.47
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 ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(6,6,6-trifluorohexan-2-yl)piperazine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(6,6,6-trifluorohexan-2-yl)piperazine-2-carboxylic acid?
The IUPAC name of 1-(6,6,6-trifluorohexan-2-yl)piperazine-2-carboxylic acid (CID 116535669) is 1-(6,6,6-trifluorohexan-2-yl)piperazine-2-carboxylic acid.
What is the SMILES notation for 1-(6,6,6-trifluorohexan-2-yl)piperazine-2-carboxylic acid?
The canonical SMILES for 1-(6,6,6-trifluorohexan-2-yl)piperazine-2-carboxylic acid is CC(CCCC(F)(F)F)N1CCNCC1C(=O)O.
What is the InChIKey of 1-(6,6,6-trifluorohexan-2-yl)piperazine-2-carboxylic acid?
The InChIKey is KONKSCLZOICPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O2/c1-8(3-2-4-11(12,13)14)16-6-5-15-7-9(16)10(17)18/h8-9,15H,2-7H2,1H3,(H,17,18).
What are the key properties of 1-(6,6,6-trifluorohexan-2-yl)piperazine-2-carboxylic acid?
1-(6,6,6-trifluorohexan-2-yl)piperazine-2-carboxylic acid has a molecular weight of 268.28 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,6,6-trifluorohexan-2-yl)piperazine-2-carboxylic acid is sourced from PubChem (CID 116535669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).