N-propan-2-yl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropan-1-amine

C12H24F3N3O2S — CID 62970915

IUPACN-propan-2-yl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropan-1-amine
SMILESCC(C)NCCCS(=O)(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H24F3N3O2S/c1-11(2)16-4-3-9-21(19,20)18-7-5-17(6-8-18)10-12(13,14)15/h11,16H,3-10H2,1-2H3
InChIKeyVABUXQNJTDELEM-UHFFFAOYSA-N
MW331.40 g/mol
LogP0.88
Rot. Bonds7

About N-propan-2-yl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropan-1-amine

N-propan-2-yl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropan-1-amine (PubChem CID 62970915) has the molecular formula C12H24F3N3O2S and a molecular weight of 331.40 g/mol. Its IUPAC name is N-propan-2-yl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropan-1-amine.

Molecular Properties

Compound NameN-propan-2-yl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropan-1-amine
PubChem CID62970915
Molecular FormulaC12H24F3N3O2S
Molecular Weight331.40 g/mol
Exact Mass331.15
IUPAC NameN-propan-2-yl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropan-1-amine
SMILESCC(C)NCCCS(=O)(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H24F3N3O2S/c1-11(2)16-4-3-9-21(19,20)18-7-5-17(6-8-18)10-12(13,14)15/h11,16H,3-10H2,1-2H3
InChIKeyVABUXQNJTDELEM-UHFFFAOYSA-N
XLogP0.88
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-propan-2-yl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropan-1-amine 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-propan-2-yl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropan-1-amine?
The IUPAC name of N-propan-2-yl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropan-1-amine (CID 62970915) is N-propan-2-yl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropan-1-amine.
What is the SMILES notation for N-propan-2-yl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropan-1-amine?
The canonical SMILES for N-propan-2-yl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropan-1-amine is CC(C)NCCCS(=O)(=O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of N-propan-2-yl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropan-1-amine?
The InChIKey is VABUXQNJTDELEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F3N3O2S/c1-11(2)16-4-3-9-21(19,20)18-7-5-17(6-8-18)10-12(13,14)15/h11,16H,3-10H2,1-2H3.
What are the key properties of N-propan-2-yl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropan-1-amine?
N-propan-2-yl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropan-1-amine has a molecular weight of 331.40 g/mol, XLogP of 0.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropan-1-amine is sourced from PubChem (CID 62970915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).