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

C11H7F4NO4 — CID 171186851

IUPAC(4S)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)-5,5-difluoro-1,3-oxazinan-2-one
SMILESO=C1N[C@@H](c2cccc3c2OC(F)(F)O3)C(F)(F)CO1
InChIInChI=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
InChIKeyPDEFREXDJPJPKH-QMMMGPOBSA-N
MW293.17 g/mol
LogP2.42
Rot. Bonds1

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 CID171186851
Molecular FormulaC11H7F4NO4
Molecular Weight293.17 g/mol
Exact Mass293.03
IUPAC Name(4S)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)-5,5-difluoro-1,3-oxazinan-2-one
SMILESO=C1N[C@@H](c2cccc3c2OC(F)(F)O3)C(F)(F)CO1
InChIInChI=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
InChIKeyPDEFREXDJPJPKH-QMMMGPOBSA-N
XLogP2.42
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.17
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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).