3-(4-hydroxybut-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide

C12H12F3NO2S — CID 55238025

IUPAC3-(4-hydroxybut-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
SMILESCN(CC(F)(F)F)C(=O)c1sccc1C#CCCO
InChIInChI=1S/C12H12F3NO2S/c1-16(8-12(13,14)15)11(18)10-9(5-7-19-10)4-2-3-6-17/h5,7,17H,3,6,8H2,1H3
InChIKeyBEPFDEBPVTYXPX-UHFFFAOYSA-N
MW291.29 g/mol
LogP2.12
Rot. Bonds3

About 3-(4-hydroxybut-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide

3-(4-hydroxybut-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide (PubChem CID 55238025) has the molecular formula C12H12F3NO2S and a molecular weight of 291.29 g/mol. Its IUPAC name is 3-(4-hydroxybut-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(4-hydroxybut-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
PubChem CID55238025
Molecular FormulaC12H12F3NO2S
Molecular Weight291.29 g/mol
Exact Mass291.05
IUPAC Name3-(4-hydroxybut-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
SMILESCN(CC(F)(F)F)C(=O)c1sccc1C#CCCO
InChIInChI=1S/C12H12F3NO2S/c1-16(8-12(13,14)15)11(18)10-9(5-7-19-10)4-2-3-6-17/h5,7,17H,3,6,8H2,1H3
InChIKeyBEPFDEBPVTYXPX-UHFFFAOYSA-N
XLogP2.12
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 ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
The IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide (CID 55238025) is 3-(4-hydroxybut-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-(4-hydroxybut-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
The canonical SMILES for 3-(4-hydroxybut-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide is CN(CC(F)(F)F)C(=O)c1sccc1C#CCCO.
What is the InChIKey of 3-(4-hydroxybut-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
The InChIKey is BEPFDEBPVTYXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2S/c1-16(8-12(13,14)15)11(18)10-9(5-7-19-10)4-2-3-6-17/h5,7,17H,3,6,8H2,1H3.
What are the key properties of 3-(4-hydroxybut-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
3-(4-hydroxybut-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide has a molecular weight of 291.29 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybut-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide is sourced from PubChem (CID 55238025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).