2-[2-(2,2,2-trifluoroethylamino)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol

C12H16F3NOS — CID 83985723

IUPAC2-[2-(2,2,2-trifluoroethylamino)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol
SMILESOC1CCCc2sc(CCNCC(F)(F)F)cc21
InChIInChI=1S/C12H16F3NOS/c13-12(14,15)7-16-5-4-8-6-9-10(17)2-1-3-11(9)18-8/h6,10,16-17H,1-5,7H2
InChIKeyREBIZGFSLZTCLI-UHFFFAOYSA-N
MW279.33 g/mol
LogP2.81
Rot. Bonds4

About 2-[2-(2,2,2-trifluoroethylamino)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol

2-[2-(2,2,2-trifluoroethylamino)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol (PubChem CID 83985723) has the molecular formula C12H16F3NOS and a molecular weight of 279.33 g/mol. Its IUPAC name is 2-[2-(2,2,2-trifluoroethylamino)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol.

Molecular Properties

Compound Name2-[2-(2,2,2-trifluoroethylamino)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol
PubChem CID83985723
Molecular FormulaC12H16F3NOS
Molecular Weight279.33 g/mol
Exact Mass279.09
IUPAC Name2-[2-(2,2,2-trifluoroethylamino)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol
SMILESOC1CCCc2sc(CCNCC(F)(F)F)cc21
InChIInChI=1S/C12H16F3NOS/c13-12(14,15)7-16-5-4-8-6-9-10(17)2-1-3-11(9)18-8/h6,10,16-17H,1-5,7H2
InChIKeyREBIZGFSLZTCLI-UHFFFAOYSA-N
XLogP2.81
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-{[(5-Methylthiophen-2-yl)methyl]amino}-1-phenylethanol
CID 4720463
1-(5-Fluoro-1-benzothiophen-3-yl)-3-(propylamino)propan-1-ol
CID 141110771
(2'S)-2'-methyl-2-(trifluoromethyl)spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-4-ol
CID 169139812
1-(1-Benzothiophen-2-yl)-3-fluoro-2-(methylamino)propan-1-ol
CID 171632769
2-[2-(3-Fluorophenyl)ethylamino]-1-thiophen-2-ylethanol
CID 54938394
1-(4-Fluorophenyl)-2-(2-thiophen-3-ylethylamino)ethanol
CID 54952991
1-(2-Fluorophenyl)-2-(2-thiophen-3-ylethylamino)ethanol
CID 54953040
1-(3-Fluorophenyl)-2-(2-thiophen-3-ylethylamino)ethanol
CID 54953089
1-(2,6-Difluorophenyl)-2-[(5-methylthiophen-2-yl)methylamino]ethanol
CID 55021224
1-(2,4-Difluorophenyl)-2-[(5-methylthiophen-2-yl)methylamino]ethanol
CID 55021266
1-(4-Fluorophenyl)-2-[(5-methylthiophen-2-yl)methylamino]ethanol
CID 55021313
1-(2,4-Difluorophenyl)-2-(thiophen-3-ylmethylamino)ethanol
CID 55027466

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2,2-trifluoroethylamino)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol?
The IUPAC name of 2-[2-(2,2,2-trifluoroethylamino)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol (CID 83985723) is 2-[2-(2,2,2-trifluoroethylamino)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol.
What is the SMILES notation for 2-[2-(2,2,2-trifluoroethylamino)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol?
The canonical SMILES for 2-[2-(2,2,2-trifluoroethylamino)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol is OC1CCCc2sc(CCNCC(F)(F)F)cc21.
What is the InChIKey of 2-[2-(2,2,2-trifluoroethylamino)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol?
The InChIKey is REBIZGFSLZTCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NOS/c13-12(14,15)7-16-5-4-8-6-9-10(17)2-1-3-11(9)18-8/h6,10,16-17H,1-5,7H2.
What are the key properties of 2-[2-(2,2,2-trifluoroethylamino)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol?
2-[2-(2,2,2-trifluoroethylamino)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol has a molecular weight of 279.33 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,2-trifluoroethylamino)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol is sourced from PubChem (CID 83985723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).