3-(4-butan-2-ylpiperazin-1-yl)-4,4,4-trifluorobutanoic acid

C12H21F3N2O2 — CID 55148641

IUPAC3-(4-butan-2-ylpiperazin-1-yl)-4,4,4-trifluorobutanoic acid
SMILESCCC(C)N1CCN(C(CC(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O2/c1-3-9(2)16-4-6-17(7-5-16)10(8-11(18)19)12(13,14)15/h9-10H,3-8H2,1-2H3,(H,18,19)
InChIKeyJFKHGRFOQCSFJV-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.81
Rot. Bonds5

About 3-(4-butan-2-ylpiperazin-1-yl)-4,4,4-trifluorobutanoic acid

3-(4-butan-2-ylpiperazin-1-yl)-4,4,4-trifluorobutanoic acid (PubChem CID 55148641) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is 3-(4-butan-2-ylpiperazin-1-yl)-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-(4-butan-2-ylpiperazin-1-yl)-4,4,4-trifluorobutanoic acid
PubChem CID55148641
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC Name3-(4-butan-2-ylpiperazin-1-yl)-4,4,4-trifluorobutanoic acid
SMILESCCC(C)N1CCN(C(CC(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O2/c1-3-9(2)16-4-6-17(7-5-16)10(8-11(18)19)12(13,14)15/h9-10H,3-8H2,1-2H3,(H,18,19)
InChIKeyJFKHGRFOQCSFJV-UHFFFAOYSA-N
XLogP1.81
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-butan-2-ylpiperazin-1-yl)-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-(4-butan-2-ylpiperazin-1-yl)-4,4,4-trifluorobutanoic acid (CID 55148641) is 3-(4-butan-2-ylpiperazin-1-yl)-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-(4-butan-2-ylpiperazin-1-yl)-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-(4-butan-2-ylpiperazin-1-yl)-4,4,4-trifluorobutanoic acid is CCC(C)N1CCN(C(CC(=O)O)C(F)(F)F)CC1.
What is the InChIKey of 3-(4-butan-2-ylpiperazin-1-yl)-4,4,4-trifluorobutanoic acid?
The InChIKey is JFKHGRFOQCSFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2/c1-3-9(2)16-4-6-17(7-5-16)10(8-11(18)19)12(13,14)15/h9-10H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 3-(4-butan-2-ylpiperazin-1-yl)-4,4,4-trifluorobutanoic acid?
3-(4-butan-2-ylpiperazin-1-yl)-4,4,4-trifluorobutanoic acid has a molecular weight of 282.31 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butan-2-ylpiperazin-1-yl)-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 55148641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).