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

C21H24F3NOS — CID 22279834

IUPAC2-amino-2-methyl-4-[5-[5-[3-(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]butan-1-ol
SMILESCC(N)(CO)CCc1ccc(C#CCCCc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C21H24F3NOS/c1-20(25,15-26)13-12-19-11-10-18(27-19)9-4-2-3-6-16-7-5-8-17(14-16)21(22,23)24/h5,7-8,10-11,14,26H,2-3,6,12-13,15,25H2,1H3
InChIKeyLJNSDDNXZDBMEO-UHFFFAOYSA-N
MW395.49 g/mol
LogP4.78
Rot. Bonds7

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

2-amino-2-methyl-4-[5-[5-[3-(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]butan-1-ol (PubChem CID 22279834) has the molecular formula C21H24F3NOS and a molecular weight of 395.49 g/mol. Its IUPAC name is 2-amino-2-methyl-4-[5-[5-[3-(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]butan-1-ol.

Molecular Properties

Compound Name2-amino-2-methyl-4-[5-[5-[3-(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]butan-1-ol
PubChem CID22279834
Molecular FormulaC21H24F3NOS
Molecular Weight395.49 g/mol
Exact Mass395.15
IUPAC Name2-amino-2-methyl-4-[5-[5-[3-(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]butan-1-ol
SMILESCC(N)(CO)CCc1ccc(C#CCCCc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C21H24F3NOS/c1-20(25,15-26)13-12-19-11-10-18(27-19)9-4-2-3-6-16-7-5-8-17(14-16)21(22,23)24/h5,7-8,10-11,14,26H,2-3,6,12-13,15,25H2,1H3
InChIKeyLJNSDDNXZDBMEO-UHFFFAOYSA-N
XLogP4.78
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[5-[3-(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]butan-1-ol?
The IUPAC name of 2-amino-2-methyl-4-[5-[5-[3-(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]butan-1-ol (CID 22279834) is 2-amino-2-methyl-4-[5-[5-[3-(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]butan-1-ol.
What is the SMILES notation for 2-amino-2-methyl-4-[5-[5-[3-(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]butan-1-ol?
The canonical SMILES for 2-amino-2-methyl-4-[5-[5-[3-(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]butan-1-ol is CC(N)(CO)CCc1ccc(C#CCCCc2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of 2-amino-2-methyl-4-[5-[5-[3-(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]butan-1-ol?
The InChIKey is LJNSDDNXZDBMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NOS/c1-20(25,15-26)13-12-19-11-10-18(27-19)9-4-2-3-6-16-7-5-8-17(14-16)21(22,23)24/h5,7-8,10-11,14,26H,2-3,6,12-13,15,25H2,1H3.
What are the key properties of 2-amino-2-methyl-4-[5-[5-[3-(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]butan-1-ol?
2-amino-2-methyl-4-[5-[5-[3-(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]butan-1-ol has a molecular weight of 395.49 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-4-[5-[5-[3-(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]butan-1-ol is sourced from PubChem (CID 22279834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).