3-(3-hydroxyprop-1-ynyl)-N-(4,4,4-trifluorobutyl)thiophene-2-carboxamide

C12H12F3NO2S — CID 115521772

IUPAC3-(3-hydroxyprop-1-ynyl)-N-(4,4,4-trifluorobutyl)thiophene-2-carboxamide
SMILESO=C(NCCCC(F)(F)F)c1sccc1C#CCO
InChIInChI=1S/C12H12F3NO2S/c13-12(14,15)5-2-6-16-11(18)10-9(3-1-7-17)4-8-19-10/h4,8,17H,2,5-7H2,(H,16,18)
InChIKeyHRDGGJRWZKRRMO-UHFFFAOYSA-N
MW291.29 g/mol
LogP2.16
Rot. Bonds4

About 3-(3-hydroxyprop-1-ynyl)-N-(4,4,4-trifluorobutyl)thiophene-2-carboxamide

3-(3-hydroxyprop-1-ynyl)-N-(4,4,4-trifluorobutyl)thiophene-2-carboxamide (PubChem CID 115521772) has the molecular formula C12H12F3NO2S and a molecular weight of 291.29 g/mol. Its IUPAC name is 3-(3-hydroxyprop-1-ynyl)-N-(4,4,4-trifluorobutyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(3-hydroxyprop-1-ynyl)-N-(4,4,4-trifluorobutyl)thiophene-2-carboxamide
PubChem CID115521772
Molecular FormulaC12H12F3NO2S
Molecular Weight291.29 g/mol
Exact Mass291.05
IUPAC Name3-(3-hydroxyprop-1-ynyl)-N-(4,4,4-trifluorobutyl)thiophene-2-carboxamide
SMILESO=C(NCCCC(F)(F)F)c1sccc1C#CCO
InChIInChI=1S/C12H12F3NO2S/c13-12(14,15)5-2-6-16-11(18)10-9(3-1-7-17)4-8-19-10/h4,8,17H,2,5-7H2,(H,16,18)
InChIKeyHRDGGJRWZKRRMO-UHFFFAOYSA-N
XLogP2.16
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3-hydroxyprop-1-ynyl)-N-(4,4,4-trifluorobutyl)thiophene-2-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 3-(3-hydroxyprop-1-ynyl)-N-(4,4,4-trifluorobutyl)thiophene-2-carboxamide?
The IUPAC name of 3-(3-hydroxyprop-1-ynyl)-N-(4,4,4-trifluorobutyl)thiophene-2-carboxamide (CID 115521772) is 3-(3-hydroxyprop-1-ynyl)-N-(4,4,4-trifluorobutyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-(3-hydroxyprop-1-ynyl)-N-(4,4,4-trifluorobutyl)thiophene-2-carboxamide?
The canonical SMILES for 3-(3-hydroxyprop-1-ynyl)-N-(4,4,4-trifluorobutyl)thiophene-2-carboxamide is O=C(NCCCC(F)(F)F)c1sccc1C#CCO.
What is the InChIKey of 3-(3-hydroxyprop-1-ynyl)-N-(4,4,4-trifluorobutyl)thiophene-2-carboxamide?
The InChIKey is HRDGGJRWZKRRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2S/c13-12(14,15)5-2-6-16-11(18)10-9(3-1-7-17)4-8-19-10/h4,8,17H,2,5-7H2,(H,16,18).
What are the key properties of 3-(3-hydroxyprop-1-ynyl)-N-(4,4,4-trifluorobutyl)thiophene-2-carboxamide?
3-(3-hydroxyprop-1-ynyl)-N-(4,4,4-trifluorobutyl)thiophene-2-carboxamide has a molecular weight of 291.29 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyprop-1-ynyl)-N-(4,4,4-trifluorobutyl)thiophene-2-carboxamide is sourced from PubChem (CID 115521772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).