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

C13H18F3NOS — CID 83985722

IUPAC2-[2-(2,2,2-trifluoroethylamino)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol
SMILESCC(Cc1cc2c(s1)CCCC2O)NCC(F)(F)F
InChIInChI=1S/C13H18F3NOS/c1-8(17-7-13(14,15)16)5-9-6-10-11(18)3-2-4-12(10)19-9/h6,8,11,17-18H,2-5,7H2,1H3
InChIKeyWDUPVZOUEBLSQF-UHFFFAOYSA-N
MW293.35 g/mol
LogP3.20
Rot. Bonds4

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

2-[2-(2,2,2-trifluoroethylamino)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol (PubChem CID 83985722) has the molecular formula C13H18F3NOS and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-[2-(2,2,2-trifluoroethylamino)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol.

Molecular Properties

Compound Name2-[2-(2,2,2-trifluoroethylamino)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol
PubChem CID83985722
Molecular FormulaC13H18F3NOS
Molecular Weight293.35 g/mol
Exact Mass293.11
IUPAC Name2-[2-(2,2,2-trifluoroethylamino)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol
SMILESCC(Cc1cc2c(s1)CCCC2O)NCC(F)(F)F
InChIInChI=1S/C13H18F3NOS/c1-8(17-7-13(14,15)16)5-9-6-10-11(18)3-2-4-12(10)19-9/h6,8,11,17-18H,2-5,7H2,1H3
InChIKeyWDUPVZOUEBLSQF-UHFFFAOYSA-N
XLogP3.20
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2,2-trifluoroethylamino)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol?
The IUPAC name of 2-[2-(2,2,2-trifluoroethylamino)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol (CID 83985722) is 2-[2-(2,2,2-trifluoroethylamino)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol.
What is the SMILES notation for 2-[2-(2,2,2-trifluoroethylamino)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol?
The canonical SMILES for 2-[2-(2,2,2-trifluoroethylamino)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol is CC(Cc1cc2c(s1)CCCC2O)NCC(F)(F)F.
What is the InChIKey of 2-[2-(2,2,2-trifluoroethylamino)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol?
The InChIKey is WDUPVZOUEBLSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NOS/c1-8(17-7-13(14,15)16)5-9-6-10-11(18)3-2-4-12(10)19-9/h6,8,11,17-18H,2-5,7H2,1H3.
What are the key properties of 2-[2-(2,2,2-trifluoroethylamino)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol?
2-[2-(2,2,2-trifluoroethylamino)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol has a molecular weight of 293.35 g/mol, XLogP of 3.20, 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)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol is sourced from PubChem (CID 83985722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).