5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide

C12H12F3NO2S — CID 61075644

IUPAC5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
SMILESCN(CC(F)(F)F)C(=O)c1ccc(C#CCCO)s1
InChIInChI=1S/C12H12F3NO2S/c1-16(8-12(13,14)15)11(18)10-6-5-9(19-10)4-2-3-7-17/h5-6,17H,3,7-8H2,1H3
InChIKeyLUOGTAYPIJCSHE-UHFFFAOYSA-N
MW291.29 g/mol
LogP2.12
Rot. Bonds3

About 5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide

5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide (PubChem CID 61075644) has the molecular formula C12H12F3NO2S and a molecular weight of 291.29 g/mol. Its IUPAC name is 5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
PubChem CID61075644
Molecular FormulaC12H12F3NO2S
Molecular Weight291.29 g/mol
Exact Mass291.05
IUPAC Name5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
SMILESCN(CC(F)(F)F)C(=O)c1ccc(C#CCCO)s1
InChIInChI=1S/C12H12F3NO2S/c1-16(8-12(13,14)15)11(18)10-6-5-9(19-10)4-2-3-7-17/h5-6,17H,3,7-8H2,1H3
InChIKeyLUOGTAYPIJCSHE-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 5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
The IUPAC name of 5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide (CID 61075644) is 5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide is CN(CC(F)(F)F)C(=O)c1ccc(C#CCCO)s1.
What is the InChIKey of 5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
The InChIKey is LUOGTAYPIJCSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2S/c1-16(8-12(13,14)15)11(18)10-6-5-9(19-10)4-2-3-7-17/h5-6,17H,3,7-8H2,1H3.
What are the key properties of 5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
5-(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 5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide is sourced from PubChem (CID 61075644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).