1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]butan-1-one

C17H15F6NO3 — CID 10272000

IUPAC1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]butan-1-one
SMILESCCCC(=O)c1noc(C)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C17H15F6NO3/c1-3-4-12(25)14-13(9(2)27-24-14)10-5-7-11(8-6-10)15(26,16(18,19)20)17(21,22)23/h5-8,26H,3-4H2,1-2H3
InChIKeyGWTRCRLHSWPDGO-UHFFFAOYSA-N
MW395.30 g/mol
LogP4.95
Rot. Bonds5

About 1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]butan-1-one

1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]butan-1-one (PubChem CID 10272000) has the molecular formula C17H15F6NO3 and a molecular weight of 395.30 g/mol. Its IUPAC name is 1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]butan-1-one
PubChem CID10272000
Molecular FormulaC17H15F6NO3
Molecular Weight395.30 g/mol
Exact Mass395.10
IUPAC Name1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]butan-1-one
SMILESCCCC(=O)c1noc(C)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C17H15F6NO3/c1-3-4-12(25)14-13(9(2)27-24-14)10-5-7-11(8-6-10)15(26,16(18,19)20)17(21,22)23/h5-8,26H,3-4H2,1-2H3
InChIKeyGWTRCRLHSWPDGO-UHFFFAOYSA-N
XLogP4.95
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-Dimethyl-4-phenylisoxazole
CID 5325760
5-Methyl-3,4-diphenyl-isoxazole
CID 9991673
5-(4-Fluorophenyl)-1,2-oxazole-3-carboxylic acid
CID 1096392
3,4-Diphenyl-5-ethylisoxazole
CID 10377376
5-(4-Methylphenyl)isoxazole-3-carboxylic acid
CID 973883
5-[2-(Propan-2-yl)-4-[3-(trifluoromethyl)phenyl]phenyl]-1,2-oxazole-3-carboxylic acid
CID 17759601
5-{4-[4-Fluoro-3-(trifluoromethyl)phenyl]-2-(propan-2-yl)phenyl}-1,2-oxazole-3-carboxylic acid
CID 17759720
Phenyl(5-phenyl-1,2-oxazol-3-yl)methanone
CID 346489
2-(4-(5-Amino-3-isopropylisoxazol-4-yl)phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 9969262
2-(4-(3,5-Dimethylisoxazol-4-yl)phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 10131968
(E)-3-(4-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-5-methylisoxazol-3-yl)acrylonitrile
CID 10134098
2-(4-(5-Amino-3-ethylisoxazol-4-yl)phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 10155073

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]butan-1-one?
The IUPAC name of 1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]butan-1-one (CID 10272000) is 1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]butan-1-one.
What is the SMILES notation for 1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]butan-1-one?
The canonical SMILES for 1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]butan-1-one is CCCC(=O)c1noc(C)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]butan-1-one?
The InChIKey is GWTRCRLHSWPDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F6NO3/c1-3-4-12(25)14-13(9(2)27-24-14)10-5-7-11(8-6-10)15(26,16(18,19)20)17(21,22)23/h5-8,26H,3-4H2,1-2H3.
What are the key properties of 1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]butan-1-one?
1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]butan-1-one has a molecular weight of 395.30 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]butan-1-one is sourced from PubChem (CID 10272000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).