N-[(1,1-dioxothiolan-2-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine

C12H21F3N2O2S — CID 81039060

IUPACN-[(1,1-dioxothiolan-2-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine
SMILESO=S1(=O)CCCC1CNC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O2S/c13-12(14,15)9-17-5-3-10(4-6-17)16-8-11-2-1-7-20(11,18)19/h10-11,16H,1-9H2
InChIKeyQBISTWVUODXNRE-UHFFFAOYSA-N
MW314.37 g/mol
LogP1.18
Rot. Bonds4

About N-[(1,1-dioxothiolan-2-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine

N-[(1,1-dioxothiolan-2-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine (PubChem CID 81039060) has the molecular formula C12H21F3N2O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-2-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-2-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine
PubChem CID81039060
Molecular FormulaC12H21F3N2O2S
Molecular Weight314.37 g/mol
Exact Mass314.13
IUPAC NameN-[(1,1-dioxothiolan-2-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine
SMILESO=S1(=O)CCCC1CNC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O2S/c13-12(14,15)9-17-5-3-10(4-6-17)16-8-11-2-1-7-20(11,18)19/h10-11,16H,1-9H2
InChIKeyQBISTWVUODXNRE-UHFFFAOYSA-N
XLogP1.18
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1,1-dioxothiolan-2-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-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-[(1,1-dioxothiolan-2-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine?
The IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine (CID 81039060) is N-[(1,1-dioxothiolan-2-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-2-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-2-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine is O=S1(=O)CCCC1CNC1CCN(CC(F)(F)F)CC1.
What is the InChIKey of N-[(1,1-dioxothiolan-2-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine?
The InChIKey is QBISTWVUODXNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2S/c13-12(14,15)9-17-5-3-10(4-6-17)16-8-11-2-1-7-20(11,18)19/h10-11,16H,1-9H2.
What are the key properties of N-[(1,1-dioxothiolan-2-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine?
N-[(1,1-dioxothiolan-2-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine has a molecular weight of 314.37 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-2-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine is sourced from PubChem (CID 81039060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).