3,3,3-trifluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylpropanamide

C12H12F3NO2S — CID 54984468

IUPAC3,3,3-trifluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylpropanamide
SMILESCN(Cc1cc(C#CCO)cs1)C(=O)CC(F)(F)F
InChIInChI=1S/C12H12F3NO2S/c1-16(11(18)6-12(13,14)15)7-10-5-9(8-19-10)3-2-4-17/h5,8,17H,4,6-7H2,1H3
InChIKeyGDHUQLQMXLKACC-UHFFFAOYSA-N
MW291.29 g/mol
LogP2.00
Rot. Bonds3

About 3,3,3-trifluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylpropanamide

3,3,3-trifluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylpropanamide (PubChem CID 54984468) has the molecular formula C12H12F3NO2S and a molecular weight of 291.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylpropanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylpropanamide
PubChem CID54984468
Molecular FormulaC12H12F3NO2S
Molecular Weight291.29 g/mol
Exact Mass291.05
IUPAC Name3,3,3-trifluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylpropanamide
SMILESCN(Cc1cc(C#CCO)cs1)C(=O)CC(F)(F)F
InChIInChI=1S/C12H12F3NO2S/c1-16(11(18)6-12(13,14)15)7-10-5-9(8-19-10)3-2-4-17/h5,8,17H,4,6-7H2,1H3
InChIKeyGDHUQLQMXLKACC-UHFFFAOYSA-N
XLogP2.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,3,3-trifluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylpropanamide 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 3,3,3-trifluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylpropanamide?
The IUPAC name of 3,3,3-trifluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylpropanamide (CID 54984468) is 3,3,3-trifluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylpropanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylpropanamide?
The canonical SMILES for 3,3,3-trifluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylpropanamide is CN(Cc1cc(C#CCO)cs1)C(=O)CC(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylpropanamide?
The InChIKey is GDHUQLQMXLKACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2S/c1-16(11(18)6-12(13,14)15)7-10-5-9(8-19-10)3-2-4-17/h5,8,17H,4,6-7H2,1H3.
What are the key properties of 3,3,3-trifluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylpropanamide?
3,3,3-trifluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylpropanamide has a molecular weight of 291.29 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylpropanamide is sourced from PubChem (CID 54984468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).