2,4,6-trifluoro-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline

C12H11F3N2O2S2 — CID 75378266

IUPAC2,4,6-trifluoro-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline
SMILESCS(=O)(=O)Cc1nc(CNc2c(F)cc(F)cc2F)cs1
InChIInChI=1S/C12H11F3N2O2S2/c1-21(18,19)6-11-17-8(5-20-11)4-16-12-9(14)2-7(13)3-10(12)15/h2-3,5,16H,4,6H2,1H3
InChIKeyGEZSCQBOLDKGGY-UHFFFAOYSA-N
MW336.36 g/mol
LogP2.72
Rot. Bonds5

About 2,4,6-trifluoro-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline

2,4,6-trifluoro-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline (PubChem CID 75378266) has the molecular formula C12H11F3N2O2S2 and a molecular weight of 336.36 g/mol. Its IUPAC name is 2,4,6-trifluoro-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline.

Molecular Properties

Compound Name2,4,6-trifluoro-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline
PubChem CID75378266
Molecular FormulaC12H11F3N2O2S2
Molecular Weight336.36 g/mol
Exact Mass336.02
IUPAC Name2,4,6-trifluoro-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline
SMILESCS(=O)(=O)Cc1nc(CNc2c(F)cc(F)cc2F)cs1
InChIInChI=1S/C12H11F3N2O2S2/c1-21(18,19)6-11-17-8(5-20-11)4-16-12-9(14)2-7(13)3-10(12)15/h2-3,5,16H,4,6H2,1H3
InChIKeyGEZSCQBOLDKGGY-UHFFFAOYSA-N
XLogP2.72
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trifluoro-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline?
The IUPAC name of 2,4,6-trifluoro-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline (CID 75378266) is 2,4,6-trifluoro-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline.
What is the SMILES notation for 2,4,6-trifluoro-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline?
The canonical SMILES for 2,4,6-trifluoro-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline is CS(=O)(=O)Cc1nc(CNc2c(F)cc(F)cc2F)cs1.
What is the InChIKey of 2,4,6-trifluoro-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline?
The InChIKey is GEZSCQBOLDKGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2S2/c1-21(18,19)6-11-17-8(5-20-11)4-16-12-9(14)2-7(13)3-10(12)15/h2-3,5,16H,4,6H2,1H3.
What are the key properties of 2,4,6-trifluoro-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline?
2,4,6-trifluoro-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline has a molecular weight of 336.36 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trifluoro-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline is sourced from PubChem (CID 75378266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).