N-(oxolan-3-ylmethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine

C13H24F3N3O — CID 62575080

IUPACN-(oxolan-3-ylmethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine
SMILESFC(F)(F)CN1CCN(CCNCC2CCOC2)CC1
InChIInChI=1S/C13H24F3N3O/c14-13(15,16)11-19-6-4-18(5-7-19)3-2-17-9-12-1-8-20-10-12/h12,17H,1-11H2
InChIKeyATOHTCLHWCRFBO-UHFFFAOYSA-N
MW295.35 g/mol
LogP0.79
Rot. Bonds6

About N-(oxolan-3-ylmethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine

N-(oxolan-3-ylmethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine (PubChem CID 62575080) has the molecular formula C13H24F3N3O and a molecular weight of 295.35 g/mol. Its IUPAC name is N-(oxolan-3-ylmethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine.

Molecular Properties

Compound NameN-(oxolan-3-ylmethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine
PubChem CID62575080
Molecular FormulaC13H24F3N3O
Molecular Weight295.35 g/mol
Exact Mass295.19
IUPAC NameN-(oxolan-3-ylmethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine
SMILESFC(F)(F)CN1CCN(CCNCC2CCOC2)CC1
InChIInChI=1S/C13H24F3N3O/c14-13(15,16)11-19-6-4-18(5-7-19)3-2-17-9-12-1-8-20-10-12/h12,17H,1-11H2
InChIKeyATOHTCLHWCRFBO-UHFFFAOYSA-N
XLogP0.79
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(oxolan-3-ylmethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine 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 N-(oxolan-3-ylmethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine?
The IUPAC name of N-(oxolan-3-ylmethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine (CID 62575080) is N-(oxolan-3-ylmethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine.
What is the SMILES notation for N-(oxolan-3-ylmethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine?
The canonical SMILES for N-(oxolan-3-ylmethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine is FC(F)(F)CN1CCN(CCNCC2CCOC2)CC1.
What is the InChIKey of N-(oxolan-3-ylmethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine?
The InChIKey is ATOHTCLHWCRFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3N3O/c14-13(15,16)11-19-6-4-18(5-7-19)3-2-17-9-12-1-8-20-10-12/h12,17H,1-11H2.
What are the key properties of N-(oxolan-3-ylmethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine?
N-(oxolan-3-ylmethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine has a molecular weight of 295.35 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-3-ylmethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine is sourced from PubChem (CID 62575080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).