N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide

C12H12F3NO3S — CID 103209909

IUPACN-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide
SMILESO=C(COCC(F)(F)F)NCc1ccc(C#CCO)s1
InChIInChI=1S/C12H12F3NO3S/c13-12(14,15)8-19-7-11(18)16-6-10-4-3-9(20-10)2-1-5-17/h3-4,17H,5-8H2,(H,16,18)
InChIKeyJBHOBTJEJPMZMF-UHFFFAOYSA-N
MW307.29 g/mol
LogP1.29
Rot. Bonds5

About N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide

N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide (PubChem CID 103209909) has the molecular formula C12H12F3NO3S and a molecular weight of 307.29 g/mol. Its IUPAC name is N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide.

Molecular Properties

Compound NameN-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide
PubChem CID103209909
Molecular FormulaC12H12F3NO3S
Molecular Weight307.29 g/mol
Exact Mass307.05
IUPAC NameN-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide
SMILESO=C(COCC(F)(F)F)NCc1ccc(C#CCO)s1
InChIInChI=1S/C12H12F3NO3S/c13-12(14,15)8-19-7-11(18)16-6-10-4-3-9(20-10)2-1-5-17/h3-4,17H,5-8H2,(H,16,18)
InChIKeyJBHOBTJEJPMZMF-UHFFFAOYSA-N
XLogP1.29
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide?
The IUPAC name of N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide (CID 103209909) is N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide.
What is the SMILES notation for N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide?
The canonical SMILES for N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide is O=C(COCC(F)(F)F)NCc1ccc(C#CCO)s1.
What is the InChIKey of N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide?
The InChIKey is JBHOBTJEJPMZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3S/c13-12(14,15)8-19-7-11(18)16-6-10-4-3-9(20-10)2-1-5-17/h3-4,17H,5-8H2,(H,16,18).
What are the key properties of N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide?
N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide has a molecular weight of 307.29 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide is sourced from PubChem (CID 103209909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).