N-(3,3,3-trifluoro-2-hydroxypropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide

C12H12F3NO2S — CID 103726468

IUPACN-(3,3,3-trifluoro-2-hydroxypropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESO=C(NCC(O)C(F)(F)F)C1CSc2ccccc21
InChIInChI=1S/C12H12F3NO2S/c13-12(14,15)10(17)5-16-11(18)8-6-19-9-4-2-1-3-7(8)9/h1-4,8,10,17H,5-6H2,(H,16,18)
InChIKeyBKKAYFSFASBNBR-UHFFFAOYSA-N
MW291.29 g/mol
LogP1.92
Rot. Bonds3

About N-(3,3,3-trifluoro-2-hydroxypropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide

N-(3,3,3-trifluoro-2-hydroxypropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide (PubChem CID 103726468) has the molecular formula C12H12F3NO2S and a molecular weight of 291.29 g/mol. Its IUPAC name is N-(3,3,3-trifluoro-2-hydroxypropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(3,3,3-trifluoro-2-hydroxypropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
PubChem CID103726468
Molecular FormulaC12H12F3NO2S
Molecular Weight291.29 g/mol
Exact Mass291.05
IUPAC NameN-(3,3,3-trifluoro-2-hydroxypropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESO=C(NCC(O)C(F)(F)F)C1CSc2ccccc21
InChIInChI=1S/C12H12F3NO2S/c13-12(14,15)10(17)5-16-11(18)8-6-19-9-4-2-1-3-7(8)9/h1-4,8,10,17H,5-6H2,(H,16,18)
InChIKeyBKKAYFSFASBNBR-UHFFFAOYSA-N
XLogP1.92
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-(3,3,3-trifluoro-2-hydroxypropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3,3,3-trifluoro-2-hydroxypropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(3,3,3-trifluoro-2-hydroxypropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide (CID 103726468) is N-(3,3,3-trifluoro-2-hydroxypropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(3,3,3-trifluoro-2-hydroxypropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(3,3,3-trifluoro-2-hydroxypropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide is O=C(NCC(O)C(F)(F)F)C1CSc2ccccc21.
What is the InChIKey of N-(3,3,3-trifluoro-2-hydroxypropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The InChIKey is BKKAYFSFASBNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2S/c13-12(14,15)10(17)5-16-11(18)8-6-19-9-4-2-1-3-7(8)9/h1-4,8,10,17H,5-6H2,(H,16,18).
What are the key properties of N-(3,3,3-trifluoro-2-hydroxypropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
N-(3,3,3-trifluoro-2-hydroxypropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide has a molecular weight of 291.29 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3,3-trifluoro-2-hydroxypropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 103726468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).