2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)aniline

C12H15F3N2O2S — CID 102882511

IUPAC2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)aniline
SMILESCC1CS(=O)(=O)CCN1c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C12H15F3N2O2S/c1-8-7-20(18,19)5-4-17(8)11-3-2-9(6-10(11)16)12(13,14)15/h2-3,6,8H,4-5,7,16H2,1H3
InChIKeyLCHBCOMAQHEPHD-UHFFFAOYSA-N
MW308.32 g/mol
LogP1.91
Rot. Bonds1

About 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)aniline

2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)aniline (PubChem CID 102882511) has the molecular formula C12H15F3N2O2S and a molecular weight of 308.32 g/mol. Its IUPAC name is 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)aniline
PubChem CID102882511
Molecular FormulaC12H15F3N2O2S
Molecular Weight308.32 g/mol
Exact Mass308.08
IUPAC Name2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)aniline
SMILESCC1CS(=O)(=O)CCN1c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C12H15F3N2O2S/c1-8-7-20(18,19)5-4-17(8)11-3-2-9(6-10(11)16)12(13,14)15/h2-3,6,8H,4-5,7,16H2,1H3
InChIKeyLCHBCOMAQHEPHD-UHFFFAOYSA-N
XLogP1.91
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)aniline 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 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)aniline?
The IUPAC name of 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)aniline (CID 102882511) is 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)aniline is CC1CS(=O)(=O)CCN1c1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)aniline?
The InChIKey is LCHBCOMAQHEPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2S/c1-8-7-20(18,19)5-4-17(8)11-3-2-9(6-10(11)16)12(13,14)15/h2-3,6,8H,4-5,7,16H2,1H3.
What are the key properties of 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)aniline?
2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)aniline has a molecular weight of 308.32 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 102882511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).