2-amino-2-methyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]methoxy]but-1-ynyl]thiophen-2-yl]butan-1-ol

C21H24F3NO2S — CID 22279672

IUPAC2-amino-2-methyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]methoxy]but-1-ynyl]thiophen-2-yl]butan-1-ol
SMILESCC(N)(CO)CCc1ccc(C#CCCOCc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C21H24F3NO2S/c1-20(25,15-26)11-10-19-9-8-18(28-19)7-2-3-12-27-14-16-5-4-6-17(13-16)21(22,23)24/h4-6,8-9,13,26H,3,10-12,14-15,25H2,1H3
InChIKeyYZUVXIHEKOHWHY-UHFFFAOYSA-N
MW411.49 g/mol
LogP4.37
Rot. Bonds8

About 2-amino-2-methyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]methoxy]but-1-ynyl]thiophen-2-yl]butan-1-ol

2-amino-2-methyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]methoxy]but-1-ynyl]thiophen-2-yl]butan-1-ol (PubChem CID 22279672) has the molecular formula C21H24F3NO2S and a molecular weight of 411.49 g/mol. Its IUPAC name is 2-amino-2-methyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]methoxy]but-1-ynyl]thiophen-2-yl]butan-1-ol.

Molecular Properties

Compound Name2-amino-2-methyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]methoxy]but-1-ynyl]thiophen-2-yl]butan-1-ol
PubChem CID22279672
Molecular FormulaC21H24F3NO2S
Molecular Weight411.49 g/mol
Exact Mass411.15
IUPAC Name2-amino-2-methyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]methoxy]but-1-ynyl]thiophen-2-yl]butan-1-ol
SMILESCC(N)(CO)CCc1ccc(C#CCCOCc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C21H24F3NO2S/c1-20(25,15-26)11-10-19-9-8-18(28-19)7-2-3-12-27-14-16-5-4-6-17(13-16)21(22,23)24/h4-6,8-9,13,26H,3,10-12,14-15,25H2,1H3
InChIKeyYZUVXIHEKOHWHY-UHFFFAOYSA-N
XLogP4.37
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-2-methyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]methoxy]but-1-ynyl]thiophen-2-yl]butan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]methoxy]but-1-ynyl]thiophen-2-yl]butan-1-ol?
The IUPAC name of 2-amino-2-methyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]methoxy]but-1-ynyl]thiophen-2-yl]butan-1-ol (CID 22279672) is 2-amino-2-methyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]methoxy]but-1-ynyl]thiophen-2-yl]butan-1-ol.
What is the SMILES notation for 2-amino-2-methyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]methoxy]but-1-ynyl]thiophen-2-yl]butan-1-ol?
The canonical SMILES for 2-amino-2-methyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]methoxy]but-1-ynyl]thiophen-2-yl]butan-1-ol is CC(N)(CO)CCc1ccc(C#CCCOCc2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of 2-amino-2-methyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]methoxy]but-1-ynyl]thiophen-2-yl]butan-1-ol?
The InChIKey is YZUVXIHEKOHWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO2S/c1-20(25,15-26)11-10-19-9-8-18(28-19)7-2-3-12-27-14-16-5-4-6-17(13-16)21(22,23)24/h4-6,8-9,13,26H,3,10-12,14-15,25H2,1H3.
What are the key properties of 2-amino-2-methyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]methoxy]but-1-ynyl]thiophen-2-yl]butan-1-ol?
2-amino-2-methyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]methoxy]but-1-ynyl]thiophen-2-yl]butan-1-ol has a molecular weight of 411.49 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]methoxy]but-1-ynyl]thiophen-2-yl]butan-1-ol is sourced from PubChem (CID 22279672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).