1-[1,1-dioxo-6-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]-N-methylethanamine

C12H14F3NO2S — CID 117202676

IUPAC1-[1,1-dioxo-6-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]-N-methylethanamine
SMILESCNC(C)C1Cc2ccc(C(F)(F)F)cc2S1(=O)=O
InChIInChI=1S/C12H14F3NO2S/c1-7(16-2)10-5-8-3-4-9(12(13,14)15)6-11(8)19(10,17)18/h3-4,6-7,10,16H,5H2,1-2H3
InChIKeyGXSCXSYRJGUIPV-UHFFFAOYSA-N
MW293.31 g/mol
LogP2.01
Rot. Bonds2

About 1-[1,1-dioxo-6-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]-N-methylethanamine

1-[1,1-dioxo-6-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]-N-methylethanamine (PubChem CID 117202676) has the molecular formula C12H14F3NO2S and a molecular weight of 293.31 g/mol. Its IUPAC name is 1-[1,1-dioxo-6-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[1,1-dioxo-6-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]-N-methylethanamine
PubChem CID117202676
Molecular FormulaC12H14F3NO2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC Name1-[1,1-dioxo-6-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]-N-methylethanamine
SMILESCNC(C)C1Cc2ccc(C(F)(F)F)cc2S1(=O)=O
InChIInChI=1S/C12H14F3NO2S/c1-7(16-2)10-5-8-3-4-9(12(13,14)15)6-11(8)19(10,17)18/h3-4,6-7,10,16H,5H2,1-2H3
InChIKeyGXSCXSYRJGUIPV-UHFFFAOYSA-N
XLogP2.01
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[1,1-dioxo-6-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]-N-methylethanamine with MolForge

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Related Compounds

1-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]ethanamine
CID 117200583
2-propan-2-yl-5-(trifluoromethyl)-2,3-dihydro-1H-indene
CID 162490775
1-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]-2-methylpropan-2-ol
CID 117200579
1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)ethanamine
CID 117198175
N-methyl-1-[1-propan-2-yl-5-(trifluoromethyl)-2,3-dihydroindol-3-yl]ethanamine
CID 117201728
2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]ethanamine
CID 117200585
2-[1-(methylamino)ethyl]-5-(trifluoromethyl)phenol
CID 130023220
N-methyl-1-[1-propan-2-yl-6-(trifluoromethyl)-2,3-dihydroindol-2-yl]methanamine
CID 117202787
3-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propan-1-amine
CID 117200589
N-methyl-1-[6-(trifluoromethyl)-2,3-dihydro-1H-indol-2-yl]methanamine
CID 117202732
1-[6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]ethanol
CID 117202643
1-[1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-yl]ethanol
CID 117121914

Frequently Asked Questions

What is the IUPAC name of 1-[1,1-dioxo-6-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]-N-methylethanamine?
The IUPAC name of 1-[1,1-dioxo-6-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]-N-methylethanamine (CID 117202676) is 1-[1,1-dioxo-6-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]-N-methylethanamine.
What is the SMILES notation for 1-[1,1-dioxo-6-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]-N-methylethanamine?
The canonical SMILES for 1-[1,1-dioxo-6-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]-N-methylethanamine is CNC(C)C1Cc2ccc(C(F)(F)F)cc2S1(=O)=O.
What is the InChIKey of 1-[1,1-dioxo-6-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]-N-methylethanamine?
The InChIKey is GXSCXSYRJGUIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2S/c1-7(16-2)10-5-8-3-4-9(12(13,14)15)6-11(8)19(10,17)18/h3-4,6-7,10,16H,5H2,1-2H3.
What are the key properties of 1-[1,1-dioxo-6-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]-N-methylethanamine?
1-[1,1-dioxo-6-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]-N-methylethanamine has a molecular weight of 293.31 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1-dioxo-6-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]-N-methylethanamine is sourced from PubChem (CID 117202676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).