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

C11H10F3NO2S — CID 61075267

IUPAC5-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
SMILESO=C(NCC(F)(F)F)c1ccc(C#CCCO)s1
InChIInChI=1S/C11H10F3NO2S/c12-11(13,14)7-15-10(17)9-5-4-8(18-9)3-1-2-6-16/h4-5,16H,2,6-7H2,(H,15,17)
InChIKeyLJRROBXHHXQTTF-UHFFFAOYSA-N
MW277.27 g/mol
LogP1.77
Rot. Bonds3

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

5-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide (PubChem CID 61075267) has the molecular formula C11H10F3NO2S and a molecular weight of 277.27 g/mol. Its IUPAC name is 5-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
PubChem CID61075267
Molecular FormulaC11H10F3NO2S
Molecular Weight277.27 g/mol
Exact Mass277.04
IUPAC Name5-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
SMILESO=C(NCC(F)(F)F)c1ccc(C#CCCO)s1
InChIInChI=1S/C11H10F3NO2S/c12-11(13,14)7-15-10(17)9-5-4-8(18-9)3-1-2-6-16/h4-5,16H,2,6-7H2,(H,15,17)
InChIKeyLJRROBXHHXQTTF-UHFFFAOYSA-N
XLogP1.77
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 51.77
H-Bond Donors ≤ 52
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-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
The IUPAC name of 5-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide (CID 61075267) is 5-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide is O=C(NCC(F)(F)F)c1ccc(C#CCCO)s1.
What is the InChIKey of 5-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
The InChIKey is LJRROBXHHXQTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO2S/c12-11(13,14)7-15-10(17)9-5-4-8(18-9)3-1-2-6-16/h4-5,16H,2,6-7H2,(H,15,17).
What are the key properties of 5-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
5-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide has a molecular weight of 277.27 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide is sourced from PubChem (CID 61075267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).