1-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methyl-3-[2-(trifluoromethoxy)ethylamino]butan-2-one

C15H23F3N2O4 — CID 58297134

IUPAC1-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methyl-3-[2-(trifluoromethoxy)ethylamino]butan-2-one
SMILESCC(C)(NCCOC(F)(F)F)C(=O)Cc1cc(C(C)(C)CO)no1
InChIInChI=1S/C15H23F3N2O4/c1-13(2,9-21)11-7-10(24-20-11)8-12(22)14(3,4)19-5-6-23-15(16,17)18/h7,19,21H,5-6,8-9H2,1-4H3
InChIKeyUKJAIVDKLLGJLG-UHFFFAOYSA-N
MW352.35 g/mol
LogP1.96
Rot. Bonds9

About 1-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methyl-3-[2-(trifluoromethoxy)ethylamino]butan-2-one

1-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methyl-3-[2-(trifluoromethoxy)ethylamino]butan-2-one (PubChem CID 58297134) has the molecular formula C15H23F3N2O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is 1-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methyl-3-[2-(trifluoromethoxy)ethylamino]butan-2-one.

Molecular Properties

Compound Name1-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methyl-3-[2-(trifluoromethoxy)ethylamino]butan-2-one
PubChem CID58297134
Molecular FormulaC15H23F3N2O4
Molecular Weight352.35 g/mol
Exact Mass352.16
IUPAC Name1-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methyl-3-[2-(trifluoromethoxy)ethylamino]butan-2-one
SMILESCC(C)(NCCOC(F)(F)F)C(=O)Cc1cc(C(C)(C)CO)no1
InChIInChI=1S/C15H23F3N2O4/c1-13(2,9-21)11-7-10(24-20-11)8-12(22)14(3,4)19-5-6-23-15(16,17)18/h7,19,21H,5-6,8-9H2,1-4H3
InChIKeyUKJAIVDKLLGJLG-UHFFFAOYSA-N
XLogP1.96
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methyl-3-[2-(trifluoromethoxy)ethylamino]butan-2-one?
The IUPAC name of 1-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methyl-3-[2-(trifluoromethoxy)ethylamino]butan-2-one (CID 58297134) is 1-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methyl-3-[2-(trifluoromethoxy)ethylamino]butan-2-one.
What is the SMILES notation for 1-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methyl-3-[2-(trifluoromethoxy)ethylamino]butan-2-one?
The canonical SMILES for 1-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methyl-3-[2-(trifluoromethoxy)ethylamino]butan-2-one is CC(C)(NCCOC(F)(F)F)C(=O)Cc1cc(C(C)(C)CO)no1.
What is the InChIKey of 1-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methyl-3-[2-(trifluoromethoxy)ethylamino]butan-2-one?
The InChIKey is UKJAIVDKLLGJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N2O4/c1-13(2,9-21)11-7-10(24-20-11)8-12(22)14(3,4)19-5-6-23-15(16,17)18/h7,19,21H,5-6,8-9H2,1-4H3.
What are the key properties of 1-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methyl-3-[2-(trifluoromethoxy)ethylamino]butan-2-one?
1-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methyl-3-[2-(trifluoromethoxy)ethylamino]butan-2-one has a molecular weight of 352.35 g/mol, XLogP of 1.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methyl-3-[2-(trifluoromethoxy)ethylamino]butan-2-one is sourced from PubChem (CID 58297134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).