(4S)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)-5,5-difluoro-1,3-oxazinan-2-one

C₁₁H₇F₄NO₄ — CID 171186851

About (4S)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)-5,5-difluoro-1,3-oxazinan-2-one

(4S)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)-5,5-difluoro-1,3-oxazinan-2-one (PubChem CID 171186851) has the molecular formula C₁₁H₇F₄NO₄ and a molecular weight of 293.17 g/mol. Its IUPAC name is (4S)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)-5,5-difluoro-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: (4S)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)-5,5-difluoro-1,3-oxazinan-2-one
• PubChem CID: 171186851
• Molecular Formula: C₁₁H₇F₄NO₄
• Molecular Weight: 293.17 g/mol
• Exact Mass: 293.03
• IUPAC Name: (4S)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)-5,5-difluoro-1,3-oxazinan-2-one
• SMILES: O=C1N[C@@H](c2cccc3c2OC(F)(F)O3)C(F)(F)CO1
• InChI: InChI=1S/C11H7F4NO4/c12-10(13)4-18-9(17)16-8(10)5-2-1-3-6-7(5)20-11(14,15)19-6/h1-3,8H,4H2,(H,16,17)/t8-/m0/s1
• InChIKey: PDEFREXDJPJPKH-QMMMGPOBSA-N
• XLogP: 2.42
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	293.17
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)-5,5-difluoro-1,3-oxazinan-2-one?

The IUPAC name of (4S)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)-5,5-difluoro-1,3-oxazinan-2-one (CID 171186851) is (4S)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)-5,5-difluoro-1,3-oxazinan-2-one.

What is the SMILES notation for (4S)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)-5,5-difluoro-1,3-oxazinan-2-one?

The canonical SMILES for (4S)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)-5,5-difluoro-1,3-oxazinan-2-one is O=C1N[C@@H](c2cccc3c2OC(F)(F)O3)C(F)(F)CO1.

What is the InChIKey of (4S)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)-5,5-difluoro-1,3-oxazinan-2-one?

The InChIKey is PDEFREXDJPJPKH-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H7F4NO4/c12-10(13)4-18-9(17)16-8(10)5-2-1-3-6-7(5)20-11(14,15)19-6/h1-3,8H,4H2,(H,16,17)/t8-/m0/s1.

What are the key properties of (4S)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)-5,5-difluoro-1,3-oxazinan-2-one?

(4S)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)-5,5-difluoro-1,3-oxazinan-2-one has a molecular weight of 293.17 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)-5,5-difluoro-1,3-oxazinan-2-one is sourced from PubChem (CID 171186851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171186851 — identifiers, structure, computed properties (public domain)

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