N-[[2-(methylsulfonylmethyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine

C9H13F3N2O2S2 — CID 113497294

IUPACN-[[2-(methylsulfonylmethyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine
SMILESCCNCc1sc(CS(C)(=O)=O)nc1C(F)(F)F
InChIInChI=1S/C9H13F3N2O2S2/c1-3-13-4-6-8(9(10,11)12)14-7(17-6)5-18(2,15)16/h13H,3-5H2,1-2H3
InChIKeyGDFRJXUPUQMPHK-UHFFFAOYSA-N
MW302.34 g/mol
LogP1.82
Rot. Bonds5

About N-[[2-(methylsulfonylmethyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine

N-[[2-(methylsulfonylmethyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine (PubChem CID 113497294) has the molecular formula C9H13F3N2O2S2 and a molecular weight of 302.34 g/mol. Its IUPAC name is N-[[2-(methylsulfonylmethyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(methylsulfonylmethyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine
PubChem CID113497294
Molecular FormulaC9H13F3N2O2S2
Molecular Weight302.34 g/mol
Exact Mass302.04
IUPAC NameN-[[2-(methylsulfonylmethyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine
SMILESCCNCc1sc(CS(C)(=O)=O)nc1C(F)(F)F
InChIInChI=1S/C9H13F3N2O2S2/c1-3-13-4-6-8(9(10,11)12)14-7(17-6)5-18(2,15)16/h13H,3-5H2,1-2H3
InChIKeyGDFRJXUPUQMPHK-UHFFFAOYSA-N
XLogP1.82
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[2-(methylsulfonylmethyl)-4-phenyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 81174504
N-[[2-(methylsulfonylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82434472
[2-(methylsulfonylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanol
CID 82434467
4-ethyl-2-(methylsulfonylmethyl)-1,3-thiazole-5-carbohydrazide
CID 82429378
N-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 83959800
N-[[4-cyclopropyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82436808
N-methyl-1-[4-methyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]methanamine
CID 62472745
2-[2-(methylsulfonylmethyl)-4-propyl-1,3-thiazol-5-yl]propan-2-ol
CID 82432189
N-[[4-propan-2-yl-2-(3,3,3-trifluoropropyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 114365128
N-[[4-tert-butyl-2-(2-methoxyethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 82438412
N-[[2-(2-fluoro-5-methylphenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 107932029
N-[[4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine
CID 103150625

Frequently Asked Questions

What is the IUPAC name of N-[[2-(methylsulfonylmethyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine?
The IUPAC name of N-[[2-(methylsulfonylmethyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine (CID 113497294) is N-[[2-(methylsulfonylmethyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(methylsulfonylmethyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine?
The canonical SMILES for N-[[2-(methylsulfonylmethyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine is CCNCc1sc(CS(C)(=O)=O)nc1C(F)(F)F.
What is the InChIKey of N-[[2-(methylsulfonylmethyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine?
The InChIKey is GDFRJXUPUQMPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O2S2/c1-3-13-4-6-8(9(10,11)12)14-7(17-6)5-18(2,15)16/h13H,3-5H2,1-2H3.
What are the key properties of N-[[2-(methylsulfonylmethyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine?
N-[[2-(methylsulfonylmethyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine has a molecular weight of 302.34 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(methylsulfonylmethyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 113497294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).