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

C20H22F3NO2S — CID 22279742

IUPAC2-amino-2-methyl-4-[5-[4-[3-(trifluoromethyl)phenoxy]but-1-ynyl]thiophen-2-yl]butan-1-ol
SMILESCC(N)(CO)CCc1ccc(C#CCCOc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C20H22F3NO2S/c1-19(24,14-25)11-10-18-9-8-17(27-18)7-2-3-12-26-16-6-4-5-15(13-16)20(21,22)23/h4-6,8-9,13,25H,3,10-12,14,24H2,1H3
InChIKeyCJPZVGCLQIRANY-UHFFFAOYSA-N
MW397.46 g/mol
LogP4.23
Rot. Bonds7

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

2-amino-2-methyl-4-[5-[4-[3-(trifluoromethyl)phenoxy]but-1-ynyl]thiophen-2-yl]butan-1-ol (PubChem CID 22279742) has the molecular formula C20H22F3NO2S and a molecular weight of 397.46 g/mol. Its IUPAC name is 2-amino-2-methyl-4-[5-[4-[3-(trifluoromethyl)phenoxy]but-1-ynyl]thiophen-2-yl]butan-1-ol.

Molecular Properties

Compound Name2-amino-2-methyl-4-[5-[4-[3-(trifluoromethyl)phenoxy]but-1-ynyl]thiophen-2-yl]butan-1-ol
PubChem CID22279742
Molecular FormulaC20H22F3NO2S
Molecular Weight397.46 g/mol
Exact Mass397.13
IUPAC Name2-amino-2-methyl-4-[5-[4-[3-(trifluoromethyl)phenoxy]but-1-ynyl]thiophen-2-yl]butan-1-ol
SMILESCC(N)(CO)CCc1ccc(C#CCCOc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C20H22F3NO2S/c1-19(24,14-25)11-10-18-9-8-17(27-18)7-2-3-12-26-16-6-4-5-15(13-16)20(21,22)23/h4-6,8-9,13,25H,3,10-12,14,24H2,1H3
InChIKeyCJPZVGCLQIRANY-UHFFFAOYSA-N
XLogP4.23
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 54.23
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-4-[5-[4-[3-(trifluoromethyl)phenoxy]but-1-ynyl]thiophen-2-yl]butan-1-ol?
The IUPAC name of 2-amino-2-methyl-4-[5-[4-[3-(trifluoromethyl)phenoxy]but-1-ynyl]thiophen-2-yl]butan-1-ol (CID 22279742) is 2-amino-2-methyl-4-[5-[4-[3-(trifluoromethyl)phenoxy]but-1-ynyl]thiophen-2-yl]butan-1-ol.
What is the SMILES notation for 2-amino-2-methyl-4-[5-[4-[3-(trifluoromethyl)phenoxy]but-1-ynyl]thiophen-2-yl]butan-1-ol?
The canonical SMILES for 2-amino-2-methyl-4-[5-[4-[3-(trifluoromethyl)phenoxy]but-1-ynyl]thiophen-2-yl]butan-1-ol is CC(N)(CO)CCc1ccc(C#CCCOc2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of 2-amino-2-methyl-4-[5-[4-[3-(trifluoromethyl)phenoxy]but-1-ynyl]thiophen-2-yl]butan-1-ol?
The InChIKey is CJPZVGCLQIRANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO2S/c1-19(24,14-25)11-10-18-9-8-17(27-18)7-2-3-12-26-16-6-4-5-15(13-16)20(21,22)23/h4-6,8-9,13,25H,3,10-12,14,24H2,1H3.
What are the key properties of 2-amino-2-methyl-4-[5-[4-[3-(trifluoromethyl)phenoxy]but-1-ynyl]thiophen-2-yl]butan-1-ol?
2-amino-2-methyl-4-[5-[4-[3-(trifluoromethyl)phenoxy]but-1-ynyl]thiophen-2-yl]butan-1-ol has a molecular weight of 397.46 g/mol, XLogP of 4.23, 7 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)phenoxy]but-1-ynyl]thiophen-2-yl]butan-1-ol is sourced from PubChem (CID 22279742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).