[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate

C₂₁H₂₃F₂NO₄ — CID 8637869

About [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate

[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate (PubChem CID 8637869) has the molecular formula C₂₁H₂₃F₂NO₄ and a molecular weight of 391.41 g/mol. Its IUPAC name is [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate.

Molecular Properties

• Compound Name: [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
• PubChem CID: 8637869
• Molecular Formula: C₂₁H₂₃F₂NO₄
• Molecular Weight: 391.41 g/mol
• Exact Mass: 391.16
• IUPAC Name: [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
• SMILES: Cc1cc(OCC(=O)O[C@H](C)C(=O)Nc2c(F)cccc2F)ccc1C(C)C
• InChI: InChI=1S/C21H23F2NO4/c1-12(2)16-9-8-15(10-13(16)3)27-11-19(25)28-14(4)21(26)24-20-17(22)6-5-7-18(20)23/h5-10,12,14H,11H2,1-4H3,(H,24,26)/t14-/m1/s1
• InChIKey: NDWWMLFTJKOZFP-CQSZACIVSA-N
• XLogP: 4.35
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.41
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate?

The IUPAC name of [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate (CID 8637869) is [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate.

What is the SMILES notation for [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate?

The canonical SMILES for [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate is Cc1cc(OCC(=O)O[C@H](C)C(=O)Nc2c(F)cccc2F)ccc1C(C)C.

What is the InChIKey of [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate?

The InChIKey is NDWWMLFTJKOZFP-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23F2NO4/c1-12(2)16-9-8-15(10-13(16)3)27-11-19(25)28-14(4)21(26)24-20-17(22)6-5-7-18(20)23/h5-10,12,14H,11H2,1-4H3,(H,24,26)/t14-/m1/s1.

What are the key properties of [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate?

[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate has a molecular weight of 391.41 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 8637869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 8637869 — identifiers, structure, computed properties (public domain)

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