2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]ethanamine

C11H12F3NO2S — CID 117200585

IUPAC2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]ethanamine
SMILESNCCC1Cc2cc(C(F)(F)F)ccc2S1(=O)=O
InChIInChI=1S/C11H12F3NO2S/c12-11(13,14)8-1-2-10-7(5-8)6-9(3-4-15)18(10,16)17/h1-2,5,9H,3-4,6,15H2
InChIKeySLRKBNMYMUXCNB-UHFFFAOYSA-N
MW279.28 g/mol
LogP1.75
Rot. Bonds2

About 2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]ethanamine

2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]ethanamine (PubChem CID 117200585) has the molecular formula C11H12F3NO2S and a molecular weight of 279.28 g/mol. Its IUPAC name is 2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]ethanamine.

Molecular Properties

Compound Name2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]ethanamine
PubChem CID117200585
Molecular FormulaC11H12F3NO2S
Molecular Weight279.28 g/mol
Exact Mass279.05
IUPAC Name2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]ethanamine
SMILESNCCC1Cc2cc(C(F)(F)F)ccc2S1(=O)=O
InChIInChI=1S/C11H12F3NO2S/c12-11(13,14)8-1-2-10-7(5-8)6-9(3-4-15)18(10,16)17/h1-2,5,9H,3-4,6,15H2
InChIKeySLRKBNMYMUXCNB-UHFFFAOYSA-N
XLogP1.75
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propan-1-amine
CID 117200589
1-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]-2-methylpropan-2-ol
CID 117200579
1-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]ethanamine
CID 117200583
2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-3-yl]ethanamine
CID 117201606
4-butyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide
CID 135138160
[5-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]methanamine
CID 115029003
2-[1-ethyl-5-(trifluoromethyl)-2,3-dihydroindol-2-yl]ethanamine
CID 117200697
(2S)-7-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 131605067
3-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine
CID 117120778
1-[1,1-dioxo-6-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]-N-methylethanamine
CID 117202676
[6-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]methanamine
CID 19079501
[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanamine
CID 178136681

Frequently Asked Questions

What is the IUPAC name of 2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]ethanamine?
The IUPAC name of 2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]ethanamine (CID 117200585) is 2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]ethanamine.
What is the SMILES notation for 2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]ethanamine?
The canonical SMILES for 2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]ethanamine is NCCC1Cc2cc(C(F)(F)F)ccc2S1(=O)=O.
What is the InChIKey of 2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]ethanamine?
The InChIKey is SLRKBNMYMUXCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2S/c12-11(13,14)8-1-2-10-7(5-8)6-9(3-4-15)18(10,16)17/h1-2,5,9H,3-4,6,15H2.
What are the key properties of 2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]ethanamine?
2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]ethanamine has a molecular weight of 279.28 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]ethanamine is sourced from PubChem (CID 117200585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).