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

C19H20F3NO2S — CID 22728168

IUPAC2-amino-2-methyl-4-[5-[3-[3-(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]butan-1-ol
SMILESCC(N)(CO)CCc1ccc(C#CCOc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C19H20F3NO2S/c1-18(23,13-24)10-9-17-8-7-16(26-17)6-3-11-25-15-5-2-4-14(12-15)19(20,21)22/h2,4-5,7-8,12,24H,9-11,13,23H2,1H3
InChIKeyGDVUICBUFVAPQL-UHFFFAOYSA-N
MW383.44 g/mol
LogP3.84
Rot. Bonds6

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

2-amino-2-methyl-4-[5-[3-[3-(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]butan-1-ol (PubChem CID 22728168) has the molecular formula C19H20F3NO2S and a molecular weight of 383.44 g/mol. Its IUPAC name is 2-amino-2-methyl-4-[5-[3-[3-(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]butan-1-ol.

Molecular Properties

Compound Name2-amino-2-methyl-4-[5-[3-[3-(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]butan-1-ol
PubChem CID22728168
Molecular FormulaC19H20F3NO2S
Molecular Weight383.44 g/mol
Exact Mass383.12
IUPAC Name2-amino-2-methyl-4-[5-[3-[3-(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]butan-1-ol
SMILESCC(N)(CO)CCc1ccc(C#CCOc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C19H20F3NO2S/c1-18(23,13-24)10-9-17-8-7-16(26-17)6-3-11-25-15-5-2-4-14(12-15)19(20,21)22/h2,4-5,7-8,12,24H,9-11,13,23H2,1H3
InChIKeyGDVUICBUFVAPQL-UHFFFAOYSA-N
XLogP3.84
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.84
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 2-amino-2-methyl-4-[5-[3-[3-(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]butan-1-ol?
The IUPAC name of 2-amino-2-methyl-4-[5-[3-[3-(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]butan-1-ol (CID 22728168) is 2-amino-2-methyl-4-[5-[3-[3-(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]butan-1-ol.
What is the SMILES notation for 2-amino-2-methyl-4-[5-[3-[3-(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]butan-1-ol?
The canonical SMILES for 2-amino-2-methyl-4-[5-[3-[3-(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]butan-1-ol is CC(N)(CO)CCc1ccc(C#CCOc2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of 2-amino-2-methyl-4-[5-[3-[3-(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]butan-1-ol?
The InChIKey is GDVUICBUFVAPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO2S/c1-18(23,13-24)10-9-17-8-7-16(26-17)6-3-11-25-15-5-2-4-14(12-15)19(20,21)22/h2,4-5,7-8,12,24H,9-11,13,23H2,1H3.
What are the key properties of 2-amino-2-methyl-4-[5-[3-[3-(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]butan-1-ol?
2-amino-2-methyl-4-[5-[3-[3-(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]butan-1-ol has a molecular weight of 383.44 g/mol, XLogP of 3.84, 6 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-[3-[3-(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]butan-1-ol is sourced from PubChem (CID 22728168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).