[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine

C12H22F3N3S — CID 62870955

IUPAC[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine
SMILESNCC1(N2CCN(CC(F)(F)F)CC2)CCCSC1
InChIInChI=1S/C12H22F3N3S/c13-12(14,15)9-17-3-5-18(6-4-17)11(8-16)2-1-7-19-10-11/h1-10,16H2
InChIKeyLXUIUIVFEMITPE-UHFFFAOYSA-N
MW297.39 g/mol
LogP1.39
Rot. Bonds3

About [3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine

[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine (PubChem CID 62870955) has the molecular formula C12H22F3N3S and a molecular weight of 297.39 g/mol. Its IUPAC name is [3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine.

Molecular Properties

Compound Name[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine
PubChem CID62870955
Molecular FormulaC12H22F3N3S
Molecular Weight297.39 g/mol
Exact Mass297.15
IUPAC Name[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine
SMILESNCC1(N2CCN(CC(F)(F)F)CC2)CCCSC1
InChIInChI=1S/C12H22F3N3S/c13-12(14,15)9-17-3-5-18(6-4-17)11(8-16)2-1-7-19-10-11/h1-10,16H2
InChIKeyLXUIUIVFEMITPE-UHFFFAOYSA-N
XLogP1.39
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine 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 [3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine?
The IUPAC name of [3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine (CID 62870955) is [3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine.
What is the SMILES notation for [3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine?
The canonical SMILES for [3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine is NCC1(N2CCN(CC(F)(F)F)CC2)CCCSC1.
What is the InChIKey of [3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine?
The InChIKey is LXUIUIVFEMITPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3S/c13-12(14,15)9-17-3-5-18(6-4-17)11(8-16)2-1-7-19-10-11/h1-10,16H2.
What are the key properties of [3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine?
[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine has a molecular weight of 297.39 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thian-3-yl]methanamine is sourced from PubChem (CID 62870955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).