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

C11H12F3NO2S — CID 117200583

IUPAC1-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]ethanamine
SMILESCC(N)C1Cc2cc(C(F)(F)F)ccc2S1(=O)=O
InChIInChI=1S/C11H12F3NO2S/c1-6(15)10-5-7-4-8(11(12,13)14)2-3-9(7)18(10,16)17/h2-4,6,10H,5,15H2,1H3
InChIKeyMHZZNTWDUVDMEH-UHFFFAOYSA-N
MW279.28 g/mol
LogP1.75
Rot. Bonds1

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

1-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]ethanamine (PubChem CID 117200583) has the molecular formula C11H12F3NO2S and a molecular weight of 279.28 g/mol. Its IUPAC name is 1-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]ethanamine.

Molecular Properties

Compound Name1-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]ethanamine
PubChem CID117200583
Molecular FormulaC11H12F3NO2S
Molecular Weight279.28 g/mol
Exact Mass279.05
IUPAC Name1-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]ethanamine
SMILESCC(N)C1Cc2cc(C(F)(F)F)ccc2S1(=O)=O
InChIInChI=1S/C11H12F3NO2S/c1-6(15)10-5-7-4-8(11(12,13)14)2-3-9(7)18(10,16)17/h2-4,6,10H,5,15H2,1H3
InChIKeyMHZZNTWDUVDMEH-UHFFFAOYSA-N
XLogP1.75
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
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

1-[1,1-dioxo-6-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]-N-methylethanamine
CID 117202676
1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)ethanamine
CID 117198175
2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]ethanamine
CID 117200585
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
4-butyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide
CID 135138160
2-propan-2-yl-5-(trifluoromethyl)-2,3-dihydro-1H-indene
CID 162490775
(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethanamine
CID 71074659
2-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-3-yl]ethanamine
CID 117201606
2-methyl-2-[1-propan-2-yl-5-(trifluoromethyl)-2,3-dihydroindol-2-yl]propanoic acid
CID 117200716
3-propan-2-yl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
CID 63386100
(3S)-3-amino-1-hydroxy-6-(trifluoromethyl)-3,4-dihydroquinolin-2-one
CID 53253721

Frequently Asked Questions

What is the IUPAC name of 1-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]ethanamine?
The IUPAC name of 1-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]ethanamine (CID 117200583) is 1-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]ethanamine.
What is the SMILES notation for 1-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]ethanamine?
The canonical SMILES for 1-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]ethanamine is CC(N)C1Cc2cc(C(F)(F)F)ccc2S1(=O)=O.
What is the InChIKey of 1-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]ethanamine?
The InChIKey is MHZZNTWDUVDMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2S/c1-6(15)10-5-7-4-8(11(12,13)14)2-3-9(7)18(10,16)17/h2-4,6,10H,5,15H2,1H3.
What are the key properties of 1-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]ethanamine?
1-[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, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]ethanamine is sourced from PubChem (CID 117200583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).