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

C12H13F3N2O2S — CID 103209984

IUPACN-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide
SMILESNCC#Cc1ccsc1CNC(=O)COCC(F)(F)F
InChIInChI=1S/C12H13F3N2O2S/c13-12(14,15)8-19-7-11(18)17-6-10-9(2-1-4-16)3-5-20-10/h3,5H,4,6-8,16H2,(H,17,18)
InChIKeyOKRNTDJOSJHTMX-UHFFFAOYSA-N
MW306.31 g/mol
LogP1.25
Rot. Bonds5

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

N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide (PubChem CID 103209984) has the molecular formula C12H13F3N2O2S and a molecular weight of 306.31 g/mol. Its IUPAC name is N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide.

Molecular Properties

Compound NameN-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide
PubChem CID103209984
Molecular FormulaC12H13F3N2O2S
Molecular Weight306.31 g/mol
Exact Mass306.06
IUPAC NameN-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide
SMILESNCC#Cc1ccsc1CNC(=O)COCC(F)(F)F
InChIInChI=1S/C12H13F3N2O2S/c13-12(14,15)8-19-7-11(18)17-6-10-9(2-1-4-16)3-5-20-10/h3,5H,4,6-8,16H2,(H,17,18)
InChIKeyOKRNTDJOSJHTMX-UHFFFAOYSA-N
XLogP1.25
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 51.25
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-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide?
The IUPAC name of N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide (CID 103209984) is N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide.
What is the SMILES notation for N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide?
The canonical SMILES for N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide is NCC#Cc1ccsc1CNC(=O)COCC(F)(F)F.
What is the InChIKey of N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide?
The InChIKey is OKRNTDJOSJHTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2S/c13-12(14,15)8-19-7-11(18)17-6-10-9(2-1-4-16)3-5-20-10/h3,5H,4,6-8,16H2,(H,17,18).
What are the key properties of N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide?
N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide has a molecular weight of 306.31 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide is sourced from PubChem (CID 103209984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).