4-[4-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]-N,N-dimethylbenzamide

C₂₃H₂₀F₆N₂O₄ — CID 11691851

About 4-[4-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]-N,N-dimethylbenzamide

4-[4-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]-N,N-dimethylbenzamide (PubChem CID 11691851) has the molecular formula C₂₃H₂₀F₆N₂O₄ and a molecular weight of 502.41 g/mol. Its IUPAC name is 4-[4-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]-N,N-dimethylbenzamide
• PubChem CID: 11691851
• Molecular Formula: C₂₃H₂₀F₆N₂O₄
• Molecular Weight: 502.41 g/mol
• Exact Mass: 502.13
• IUPAC Name: 4-[4-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]-N,N-dimethylbenzamide
• SMILES: Cc1oc(-c2ccc(C(=O)N(C)C)cc2)nc1COc1cccc(C(O)(C(F)(F)F)C(F)(F)F)c1
• InChI: InChI=1S/C23H20F6N2O4/c1-13-18(30-19(35-13)14-7-9-15(10-8-14)20(32)31(2)3)12-34-17-6-4-5-16(11-17)21(33,22(24,25)26)23(27,28)29/h4-11,33H,12H2,1-3H3
• InChIKey: BUKWMAQYCUCGPO-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 75.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.41
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]-N,N-dimethylbenzamide?

The IUPAC name of 4-[4-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]-N,N-dimethylbenzamide (CID 11691851) is 4-[4-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]-N,N-dimethylbenzamide.

What is the SMILES notation for 4-[4-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]-N,N-dimethylbenzamide?

The canonical SMILES for 4-[4-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]-N,N-dimethylbenzamide is Cc1oc(-c2ccc(C(=O)N(C)C)cc2)nc1COc1cccc(C(O)(C(F)(F)F)C(F)(F)F)c1.

What is the InChIKey of 4-[4-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]-N,N-dimethylbenzamide?

The InChIKey is BUKWMAQYCUCGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6N2O4/c1-13-18(30-19(35-13)14-7-9-15(10-8-14)20(32)31(2)3)12-34-17-6-4-5-16(11-17)21(33,22(24,25)26)23(27,28)29/h4-11,33H,12H2,1-3H3.

What are the key properties of 4-[4-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]-N,N-dimethylbenzamide?

4-[4-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]-N,N-dimethylbenzamide has a molecular weight of 502.41 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 11691851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11691851 — identifiers, structure, computed properties (public domain)

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