1-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methyl-3-(4,4,4-trifluorobutylamino)butan-2-one

C16H25F3N2O3 — CID 58297127

IUPAC1-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methyl-3-(4,4,4-trifluorobutylamino)butan-2-one
SMILESCC(C)(NCCCC(F)(F)F)C(=O)Cc1cc(C(C)(C)CO)no1
InChIInChI=1S/C16H25F3N2O3/c1-14(2,10-22)12-8-11(24-21-12)9-13(23)15(3,4)20-7-5-6-16(17,18)19/h8,20,22H,5-7,9-10H2,1-4H3
InChIKeyCGGPZLLBRLJZHJ-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.77
Rot. Bonds9

About 1-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methyl-3-(4,4,4-trifluorobutylamino)butan-2-one

1-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methyl-3-(4,4,4-trifluorobutylamino)butan-2-one (PubChem CID 58297127) has the molecular formula C16H25F3N2O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 1-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methyl-3-(4,4,4-trifluorobutylamino)butan-2-one.

Molecular Properties

Compound Name1-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methyl-3-(4,4,4-trifluorobutylamino)butan-2-one
PubChem CID58297127
Molecular FormulaC16H25F3N2O3
Molecular Weight350.38 g/mol
Exact Mass350.18
IUPAC Name1-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methyl-3-(4,4,4-trifluorobutylamino)butan-2-one
SMILESCC(C)(NCCCC(F)(F)F)C(=O)Cc1cc(C(C)(C)CO)no1
InChIInChI=1S/C16H25F3N2O3/c1-14(2,10-22)12-8-11(24-21-12)9-13(23)15(3,4)20-7-5-6-16(17,18)19/h8,20,22H,5-7,9-10H2,1-4H3
InChIKeyCGGPZLLBRLJZHJ-UHFFFAOYSA-N
XLogP2.77
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4,4,4-trifluorobutylamino)butan-2-one?
The IUPAC name of 1-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methyl-3-(4,4,4-trifluorobutylamino)butan-2-one (CID 58297127) is 1-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methyl-3-(4,4,4-trifluorobutylamino)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-(4,4,4-trifluorobutylamino)butan-2-one?
The canonical SMILES for 1-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methyl-3-(4,4,4-trifluorobutylamino)butan-2-one is CC(C)(NCCCC(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-(4,4,4-trifluorobutylamino)butan-2-one?
The InChIKey is CGGPZLLBRLJZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N2O3/c1-14(2,10-22)12-8-11(24-21-12)9-13(23)15(3,4)20-7-5-6-16(17,18)19/h8,20,22H,5-7,9-10H2,1-4H3.
What are the key properties of 1-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methyl-3-(4,4,4-trifluorobutylamino)butan-2-one?
1-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methyl-3-(4,4,4-trifluorobutylamino)butan-2-one has a molecular weight of 350.38 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 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-(4,4,4-trifluorobutylamino)butan-2-one is sourced from PubChem (CID 58297127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).