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

C11H12F3NO2S — CID 117201606

IUPAC2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-3-yl]ethanamine
SMILESNCCC1CS(=O)(=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C11H12F3NO2S/c12-11(13,14)8-1-2-10-9(5-8)7(3-4-15)6-18(10,16)17/h1-2,5,7H,3-4,6,15H2
InChIKeyIUVLBBXTQHVDKV-UHFFFAOYSA-N
MW279.28 g/mol
LogP1.93
Rot. Bonds2

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

2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-3-yl]ethanamine (PubChem CID 117201606) 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-3-yl]ethanamine.

Molecular Properties

Compound Name2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-3-yl]ethanamine
PubChem CID117201606
Molecular FormulaC11H12F3NO2S
Molecular Weight279.28 g/mol
Exact Mass279.05
IUPAC Name2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-3-yl]ethanamine
SMILESNCCC1CS(=O)(=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C11H12F3NO2S/c12-11(13,14)8-1-2-10-9(5-8)7(3-4-15)6-18(10,16)17/h1-2,5,7H,3-4,6,15H2
InChIKeyIUVLBBXTQHVDKV-UHFFFAOYSA-N
XLogP1.93
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 ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-3-yl]acetaldehyde
CID 117201594
2-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine
CID 117201994
2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]ethanamine
CID 117200585
2-[6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]ethanamine
CID 82622397
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]ethanamine
CID 117200583
3-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine
CID 117120778
7-tert-butyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
CID 43155239
6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-amine
CID 22735273
4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)butan-1-ol
CID 57254586
[4-(trifluoromethyl)-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methanol
CID 105454115
3-[1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine
CID 117121926

Frequently Asked Questions

What is the IUPAC name of 2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-3-yl]ethanamine?
The IUPAC name of 2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-3-yl]ethanamine (CID 117201606) is 2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-3-yl]ethanamine.
What is the SMILES notation for 2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-3-yl]ethanamine?
The canonical SMILES for 2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-3-yl]ethanamine is NCCC1CS(=O)(=O)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-3-yl]ethanamine?
The InChIKey is IUVLBBXTQHVDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2S/c12-11(13,14)8-1-2-10-9(5-8)7(3-4-15)6-18(10,16)17/h1-2,5,7H,3-4,6,15H2.
What are the key properties of 2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-3-yl]ethanamine?
2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-3-yl]ethanamine has a molecular weight of 279.28 g/mol, XLogP of 1.93, 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-3-yl]ethanamine is sourced from PubChem (CID 117201606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).